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Showing NP-Card for (3r)-3-hydroxy-1-methylpyrrolidin-2-one (NP0245219)

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Record Information
Version1.0
Created at2022-09-07 06:12:57 UTC
Updated at2022-09-07 06:12:57 UTC
NP-MRD IDNP0245219
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-3-hydroxy-1-methylpyrrolidin-2-one
Description(R)-3-Hydroxy-1-methylpyrrolidin-2-one belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. (3r)-3-hydroxy-1-methylpyrrolidin-2-one is found in Cistanche tubulosa. Based on a literature review very few articles have been published on (R)-3-Hydroxy-1-methylpyrrolidin-2-one.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)


  Mrv1652309072208122D          

  8  8  0  0  1  0            999 V2000
    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 N   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  1  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
   -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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2827    0.1119    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.0888    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.4523   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.3528   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -0.0356    0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5063   -0.8123    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.2747    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.7024    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -0.2753   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.1774    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -0.4885    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    1.5188   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    0.2087   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.0147   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.4210   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.0593    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -0.2400    1.2065 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  6
  6 17  1  0
M  END
Download

3D SDF for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)


  Mrv1652309072208122D          

  8  8  0  0  1  0            999 V2000
    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 N   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  1  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
   -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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0245219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-6-3-2-4(7)5(6)8/h4,7H,2-3H2,1H3/t4-/m1/s1

> <INCHI_KEY>
ZHQJIJUMPYNVAZ-SCSAIBSYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.132

> <EXACT_MASS>
115.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.564300997550044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-1-methylpyrrolidin-2-one

> <JCHEM_LOGP>
-1.299793159333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.131164977748444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6162283866512936

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
28.6032

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-1-methylpyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)

Download
PDB for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+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  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+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    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    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 NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)
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SMILES for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)
CN1CC[C@@H](O)C1=O
Download
INCHI for NP0245219 ((3r)-3-hydroxy-1-methylpyrrolidin-2-one)
InChI=1S/C5H9NO2/c1-6-3-2-4(7)5(6)8/h4,7H,2-3H2,1H3/t4-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H9NO2
Average Mass115.1320 Da
Monoisotopic Mass115.06333 Da
IUPAC Name(3R)-3-hydroxy-1-methylpyrrolidin-2-one
Traditional Name(3R)-3-hydroxy-1-methylpyrrolidin-2-one
CAS Registry NumberNot Available
SMILES
CN1CC[C@@H](O)C1=O
InChI Identifier
InChI=1S/C5H9NO2/c1-6-3-2-4(7)5(6)8/h4,7H,2-3H2,1H3/t4-/m1/s1
InChI KeyZHQJIJUMPYNVAZ-SCSAIBSYSA-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
Cistanche tubulosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassN-alkylpyrrolidines  
Direct ParentN-alkylpyrrolidines  
Alternative Parents
Substituents
  • Pyrrolidone
    • 

  • 2-pyrrolidone
    • 

  • N-alkylpyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • 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-1.3ChemAxon
pKa (Strongest Acidic)13.13ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.6 m³·mol⁻¹ChemAxon
Polarizability11.56 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 ID60602908  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69033113  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]