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Showing NP-Card for (3e)-3-ethylidene-4,5-dihydropyrrol-2-ol (NP0214949)

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Record Information
Version2.0
Created at2022-09-05 14:23:29 UTC
Updated at2022-09-05 14:23:30 UTC
NP-MRD IDNP0214949
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e)-3-ethylidene-4,5-dihydropyrrol-2-ol
Description930-94-9 Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. (3e)-3-ethylidene-4,5-dihydropyrrol-2-ol is found in Corydalis pallida. Based on a literature review very few articles have been published on 930-94-9.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)


  Mrv1652309052216232D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3359   -0.5465   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    0.5185   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    0.2904   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -1.0281   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -0.7141    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    0.6564    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    1.2351   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.5740   -0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -1.5593   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.4778   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.4190    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.5380   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.3115   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.8275    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -1.4054    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.8457    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    3.3224    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
Download

3D SDF for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)


  Mrv1652309052216232D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/CCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-2-5-3-4-7-6(5)8/h2H,3-4H2,1H3,(H,7,8)/b5-2+

> <INCHI_KEY>
BUDPEUONKOXMQX-GORDUTHDSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.144

> <EXACT_MASS>
111.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.00548273274557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-ethylidene-3,4-dihydro-2H-pyrrol-5-ol

> <JCHEM_LOGP>
0.6522283302793327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.223333117736729

> <JCHEM_PKA_STRONGEST_BASIC>
7.011288623903364

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
32.830999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-ethylidene-4,5-dihydropyrrol-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)

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PDB for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)
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SMILES for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)
C\C=C1/CCN=C1O
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INCHI for NP0214949 ((3e)-3-ethylidene-4,5-dihydropyrrol-2-ol)
InChI=1S/C6H9NO/c1-2-5-3-4-7-6(5)8/h2H,3-4H2,1H3,(H,7,8)/b5-2+
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H9NO
Average Mass111.1440 Da
Monoisotopic Mass111.06841 Da
IUPAC Name(4E)-4-ethylidene-3,4-dihydro-2H-pyrrol-5-ol
Traditional Name(3E)-3-ethylidene-4,5-dihydropyrrol-2-ol
CAS Registry NumberNot Available
SMILES
C\C=C1/CCN=C1O
InChI Identifier
InChI=1S/C6H9NO/c1-2-5-3-4-7-6(5)8/h2H,3-4H2,1H3,(H,7,8)/b5-2+
InChI KeyBUDPEUONKOXMQX-GORDUTHDSA-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
Corydalis pallidaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassPyrrolidones  
Direct ParentPyrrolidine-2-ones  
Alternative Parents
Substituents
  • 2-pyrrolidone
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.65ChemAxon
pKa (Strongest Acidic)5.22ChemAxon
pKa (Strongest Basic)7.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.83 m³·mol⁻¹ChemAxon
Polarizability12.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14263553  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20088381  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]