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Showing NP-Card for 5-Hydroxypyrrolidin-2-one (NP0070793)

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Record Information
Version2.0
Created at2022-04-28 16:13:34 UTC
Updated at2022-04-28 16:13:34 UTC
NP-MRD IDNP0070793
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxypyrrolidin-2-one
Description168111-92-0 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. 5-Hydroxypyrrolidin-2-one is found in Condea verticillata, Pteridium aquilinum and Scrophularia takesimensis. Based on a literature review very few articles have been published on 168111-92-0.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0070793 (5-Hydroxypyrrolidin-2-one)


  Mrv1652304282218132D          

  7  7  0  0  1  0            999 V2000
    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 O   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 C   0  0  2  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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
M  END
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3D MOL for NP0070793 (5-Hydroxypyrrolidin-2-one)

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9787   -1.7430    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.9326    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.5495    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    1.0290    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.0993   -0.4821 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0832   -0.4192    0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.2510   -0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    0.9267   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    0.7539    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    1.8830   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    1.4253    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.1289   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.0942    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -2.1568   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2  7  1  0
  7  5  1  0
  6 13  1  0
  5 12  1  6
  4 10  1  0
  4 11  1  0
  3  8  1  0
  3  9  1  0
  7 14  1  0
M  END
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3D SDF for NP0070793 (5-Hydroxypyrrolidin-2-one)


  Mrv1652304282218132D          

  7  7  0  0  1  0            999 V2000
    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 O   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 C   0  0  2  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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0070793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7)/t3-/m1/s1

> <INCHI_KEY>
WBGWUCXEMSSZJL-GSVOUGTGSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.587628825097386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-hydroxypyrrolidin-2-one

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.1725347060000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.233623373319784

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.82517869677373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.681469422131495

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
23.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-hydroxypyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0070793 (5-Hydroxypyrrolidin-2-one)

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PDB for NP0070793 (5-Hydroxypyrrolidin-2-one)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   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  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0070793 (5-Hydroxypyrrolidin-2-one)
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SMILES for NP0070793 (5-Hydroxypyrrolidin-2-one)
O[C@@H]1CCC(=O)N1
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INCHI for NP0070793 (5-Hydroxypyrrolidin-2-one)
InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7)/t3-/m1/s1
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View in JSmol
Synonyms
ValueSource
(R)-5-Hydroxypyrrolidin-2-oneMeSH
5-Hydroxypyrrolidin-2-oneMeSH
Chemical FormulaC4H7NO2
Average Mass101.1050 Da
Monoisotopic Mass101.04768 Da
IUPAC Name(5R)-5-hydroxypyrrolidin-2-one
Traditional Name(5R)-5-hydroxypyrrolidin-2-one
CAS Registry NumberNot Available
SMILES
O[C@@H]1CCC(=O)N1
InChI Identifier
InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7)/t3-/m1/s1
InChI KeyWBGWUCXEMSSZJL-GSVOUGTGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Condea verticillataLOTUS Database
Pteridium aquilinumPlant
Scrophularia takesimensisPlant
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
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Alkanolamine
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP-1.7ALOGPS
logP-1.2ChemAxon
logS0.88ALOGPS
pKa (Strongest Acidic)10.83ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.4 m³·mol⁻¹ChemAxon
Polarizability9.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID155058  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound178119  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available