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Showing NP-Card for 1-[(2r)-pyrrolidin-2-yl]propan-2-one (NP0324429)

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Record Information
Version2.0
Created at2022-09-12 04:30:06 UTC
Updated at2022-09-12 04:30:06 UTC
NP-MRD IDNP0324429
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(2r)-pyrrolidin-2-yl]propan-2-one
Description1-[(2R)-Pyrrolidin-2-yl]propan-2-one belongs to the class of organic compounds known as beta-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O group. 1-[(2r)-pyrrolidin-2-yl]propan-2-one is found in Nierembergia hippomanica. Based on a literature review very few articles have been published on 1-[(2R)-Pyrrolidin-2-yl]propan-2-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)


  Mrv1652309122206302D          

  9  9  0  0  1  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   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  1  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  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.3789   -0.5332    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.1537    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    1.3582    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -0.6737   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.2270   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4157   -0.6405   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    0.2104   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.8992    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.7498    0.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.5687    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.5364   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.0093    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.4271    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.2289   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.9693   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.8306   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5509   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.3888   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.9628   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    0.3258    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.9482    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.5651    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  6
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
M  END
Download

3D SDF for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)


  Mrv1652309122206302D          

  9  9  0  0  1  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   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  1  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  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C[C@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3/t7-/m1/s1

> <INCHI_KEY>
ZAJDAGLJUKMNJL-SSDOTTSWSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.187

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.44480916632017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R)-pyrrolidin-2-yl]propan-2-one

> <JCHEM_LOGP>
0.3173076323333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52600895511009

> <JCHEM_PKA_STRONGEST_BASIC>
10.794520447702366

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
36.2397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-pyrrolidin-2-yl]propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)

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PDB for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)
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SMILES for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)
CC(=O)C[C@H]1CCCN1
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INCHI for NP0324429 (1-[(2r)-pyrrolidin-2-yl]propan-2-one)
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3/t7-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO
Average Mass127.1870 Da
Monoisotopic Mass127.09971 Da
IUPAC Name1-[(2R)-pyrrolidin-2-yl]propan-2-one
Traditional Name1-[(2R)-pyrrolidin-2-yl]propan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)C[C@H]1CCCN1
InChI Identifier
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3/t7-/m1/s1
InChI KeyZAJDAGLJUKMNJL-SSDOTTSWSA-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
Nierembergia hippomanicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-amino ketones  
Alternative Parents
Substituents
  • Beta-aminoketone
    • 

  • Pyrrolidine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • 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
logP0.32ChemAxon
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)10.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.24 m³·mol⁻¹ChemAxon
Polarizability14.44 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 ID24192124  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15250836  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]