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Showing NP-Card for 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one (NP0337717)

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Record Information
Version2.0
Created at2024-09-11 12:04:43 UTC
Updated at2024-09-11 12:04:43 UTC
NP-MRD IDNP0337717
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1-Pyrrolidinyl)-2-cyclopenten-1-one
Description2-(1-Pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 2-(1-Pyrrolidinyl)-2-cyclopenten-1-one is a very strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)


  Mrv0541 05061311192D          

 11 12  0  0  0  0            999 V2000
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

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3D SDF for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)

  Mrv0541 05061311192D          

 11 12  0  0  0  0            999 V2000
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCC=C1N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c11-9-5-3-4-8(9)10-6-1-2-7-10/h4H,1-3,5-7H2

> <INCHI_KEY>
ZWFIWLWLIXMBEA-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.064001041834956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.107036294666667

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.448927085042214

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
45.974900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)
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PDB for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.974   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.466   4.525   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.220   2.080   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.930   4.049   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1   10                                                       
CONECT    7    2   10                                                       
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    7    8                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)
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SMILES for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)
O=C1CCC=C1N1CCCC1
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INCHI for NP0337717 (2-(1-Pyrrolidinyl)-2-cyclopenten-1-one)
InChI=1S/C9H13NO/c11-9-5-3-4-8(9)10-6-1-2-7-10/h4H,1-3,5-7H2
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SynonymsNot Available
Chemical FormulaC9H13NO
Average Mass151.2056 Da
Monoisotopic Mass151.09971 Da
IUPAC Name2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
Traditional Name2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
O=C1CCC=C1N1CCCC1
InChI Identifier
InChI=1S/C9H13NO/c11-9-5-3-4-8(9)10-6-1-2-7-10/h4H,1-3,5-7H2
InChI KeyZWFIWLWLIXMBEA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassNot Available
Direct ParentPyrrolidines  
Alternative Parents
Substituents
  • Pyrrolidine
    • 

  • Ketone
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Cyclic ketone
    • 

  • Azacycle
    • 

  • Enamine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • 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
logP1.34ALOGPS
logP1.11ChemAxon
logS0.16ALOGPS
pKa (Strongest Basic)5.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.97 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039674  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019303  
KNApSAcK IDNot Available
Chemspider ID4934500  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429123  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available