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Showing NP-Card for 3-Furfuryl 2-pyrrolecarboxylate (NP0138376)

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Record Information
Version2.0
Created at2022-05-31 17:56:57 UTC
Updated at2022-05-31 17:56:57 UTC
NP-MRD IDNP0138376
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Furfuryl 2-pyrrolecarboxylate
Description3-Furfuryl 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). 3-Furfuryl 2-pyrrolecarboxylate is found in Pseudostellaria heterophylla. Based on a literature review very few articles have been published on 3-Furfuryl 2-pyrrolecarboxylate.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)


  Mrv1652305312219562D          

 14 15  0  0  0  0            999 V2000
    3.5949    0.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.1648   -1.6305    1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.6919    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.3068    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -0.9357    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.2927    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -0.6525    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.1827   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    0.9992   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.7466   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0296    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.3296    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.5100   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    1.3317   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    0.9870   -0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.0161    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -0.7915    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -1.4356    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.1263   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.2573   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.1025    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.5049    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.0985   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    1.4709   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6  5  1  0
 14 10  1  0
  4 15  1  0
  4 16  1  0
  9 19  1  0
  7 18  1  0
  6 17  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)


  Mrv1652305312219562D          

 14 15  0  0  0  0            999 V2000
    3.5949    0.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(OCC1=COC=C1)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c12-10(9-2-1-4-11-9)14-7-8-3-5-13-6-8/h1-6,11H,7H2

> <INCHI_KEY>
CSYQMTPUTVJNPT-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.186

> <EXACT_MASS>
191.058243154

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74125531066258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(furan-3-yl)methyl 1H-pyrrole-2-carboxylate

> <JCHEM_LOGP>
1.841326654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.638289443716438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.887247394984744

> <JCHEM_POLAR_SURFACE_AREA>
55.23

> <JCHEM_REFRACTIVITY>
49.8456

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
furan-3-ylmethyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)

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PDB for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  O   UNK     0       6.710   1.612   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.044   0.842   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.044  -0.698   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.710  -1.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.710  -3.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.956  -3.913   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.480  -5.378   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.940  -5.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.465  -3.913   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.378   1.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.539   3.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.045   3.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.815   2.130   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.785   0.986   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    2   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)
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SMILES for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)
O=C(OCC1=COC=C1)C1=CC=CN1
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INCHI for NP0138376 (3-Furfuryl 2-pyrrolecarboxylate)
InChI=1S/C10H9NO3/c12-10(9-2-1-4-11-9)14-7-8-3-5-13-6-8/h1-6,11H,7H2
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View in JSmol
Synonyms
ValueSource
3-Furfuryl 2-pyrrolecarboxylic acidGenerator
Chemical FormulaC10H9NO3
Average Mass191.1860 Da
Monoisotopic Mass191.05824 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number119767-00-9
SMILES
O=C(OCC1=COC=C1)C1=CC=CN1
InChI Identifier
InChI=1S/C10H9NO3/c12-10(9-2-1-4-11-9)14-7-8-3-5-13-6-8/h1-6,11H,7H2
InChI KeyCSYQMTPUTVJNPT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pseudostellaria heterophyllaLOTUS Database
Chemical Taxonomy
Description 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).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassPyrrole carboxylic acids and derivatives  
Direct ParentPyrrole carboxylic acids and derivatives  
Alternative Parents
Substituents
  • Pyrrole-2-carboxylic acid or derivatives
    • 

  • Substituted pyrrole
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID164758  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound189695  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References