Showing metabocard for Ethyl 2-pyrrolecarboxylate (MMDBc0047688)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:00 UTC
Update Date2022-09-01 01:47:42 UTC
Metabolite IDMMDBc0047688
Metabolite Identification
Common NameEthyl 2-pyrrolecarboxylate
DescriptionEthyl 2-pyrrolecarboxylate belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). Ethyl 2-pyrrolecarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634c284a808>


  Mrv0541 03071314332D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005634c284a808>

HMDB0059856
     RDKit          3D
Ethyl 2-pyrrolecarboxylate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2042    0.0584   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.2506   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.9297   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.0633    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.4588    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -0.2305    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2532   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -0.2930   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -1.1174    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -1.0601    0.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.4534   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.4287   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.6404    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.7861    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.9402   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.9493   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -0.1209   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.6939    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.5911    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for #<Metabolite:0x00005634c284a808>


  Mrv0541 03071314332D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047688

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

> <INCHI_KEY>
PAEYAKGINDQUCT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.47530700381806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.333415971

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.647637028582523

> <JCHEM_PKA_STRONGEST_BASIC>
-7.104568368372922

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
37.4682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005634c284a808>

HMDB0059856
     RDKit          3D
Ethyl 2-pyrrolecarboxylate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2042    0.0584   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.2506   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.9297   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.0633    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.4588    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -0.2305    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2532   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -0.2930   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -1.1174    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -1.0601    0.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.4534   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.4287   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.6404    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.7861    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.9402   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.9493   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -0.1209   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.6939    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.5911    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for #<Metabolite:0x00005634c284a808>

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   10                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    5    6                                                       
CONECT    9    7                                                            
CONECT   10    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00005634c284a808>

COMPND    HMDB0059856
HETATM    1  C1  UNL     1       3.204   0.058  -0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.304   1.251  -0.280  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.939   0.930  -0.484  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.226   0.063   0.326  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.836  -0.459   1.291  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.180  -0.231   0.067  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.989   0.253  -0.939  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.240  -0.293  -0.795  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.195  -1.117   0.308  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.946  -1.060   0.805  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.034  -0.453  -1.315  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.250   0.429  -0.375  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.098  -0.640   0.491  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.477   1.786   0.679  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.599   1.940  -1.105  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.648   0.949  -1.696  1.00  0.00           H  
HETATM   17  H7  UNL     1      -4.123  -0.121  -1.425  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.029  -1.694   0.683  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.616  -1.591   1.653  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   19
END
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SMILES for #<Metabolite:0x00005634c284a808>

CCOC(=O)C1=CC=CN1
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INCHI for #<Metabolite:0x00005634c284a808>

InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
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Synonyms
ValueSource
Ethyl 2-pyrrolecarboxylic acidGenerator
Ethyl 1H-pyrrole-2-carboxylic acidGenerator
Molecular FormulaC7H9NO2
Average Mass139.1519
Monoisotopic Mass139.063328537
IUPAC Nameethyl 1H-pyrrole-2-carboxylate
Traditional Nameethyl 1H-pyrrole-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC=CN1
InChI Identifier
InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChI KeyPAEYAKGINDQUCT-UHFFFAOYSA-N