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Showing NP-Card for 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one (NP0337577)

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Record Information
Version2.0
Created at2024-09-11 11:27:22 UTC
Updated at2024-09-11 11:27:22 UTC
NP-MRD IDNP0337577
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
Description3-Ethyl-2-(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. 3-Ethyl-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 NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)


  Mrv0541 05061311192D          

 13 14  0  0  0  0            999 V2000
    3.3216    4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    4.2888    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
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
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3D MOL for NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

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3D SDF for NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

  Mrv0541 05061311192D          

 13 14  0  0  0  0            999 V2000
    3.3216    4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    4.2888    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
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(N2CCCC2)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3

> <INCHI_KEY>
XYFITVFPQSIWES-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.088691517984408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7949662313333334

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.636687189925558

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
54.85790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)
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PDB for NP0337577 (3-Ethyl-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       6.200   9.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.056   8.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.575   3.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.115   3.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.115   9.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.575   9.946   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099   5.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.591   5.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.591   8.482   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.099   8.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.345   7.576   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.345   6.036   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -0.365   8.006   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    2    5   11                                                  
CONECT   10    6   11   13                                                  
CONECT   11    9   10   12                                                  
CONECT   12    7    8   11                                                  
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)
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SMILES for NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)
CCC1=C(N2CCCC2)C(=O)CC1
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INCHI for NP0337577 (3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)
InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3
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SynonymsNot Available
Chemical FormulaC11H17NO
Average Mass179.2588 Da
Monoisotopic Mass179.13101 Da
IUPAC Name3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
Traditional Name3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CCC1=C(N2CCCC2)C(=O)CC1
InChI Identifier
InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3
InChI KeyXYFITVFPQSIWES-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
logP1.9ALOGPS
logP1.79ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.86 m³·mol⁻¹ChemAxon
Polarizability21.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039675  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019304  
KNApSAcK IDNot Available
Chemspider ID30777360  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86131843  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available