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Showing NP-Card for 3-(1-Pyrrolidinyl)-2-butanone (NP0337680)

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Record Information
Version2.0
Created at2024-09-11 11:54:34 UTC
Updated at2024-09-11 11:54:35 UTC
NP-MRD IDNP0337680
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(1-Pyrrolidinyl)-2-butanone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)


  Mrv2104 05262314262D          

 10 10  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
    0.9803   -0.1553    0.0000 C   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
    1.2352    0.6294    0.0000 C   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
    1.2822    2.3518    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
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)

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3D SDF for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)

  Mrv2104 05262314262D          

 10 10  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
    0.9803   -0.1553    0.0000 C   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
    1.2352    0.6294    0.0000 C   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
    1.2822    2.3518    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
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N1CCCC1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
IXYTUYCLJBLYKD-UHFFFAOYNA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.214

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.327306771886995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(pyrrolidin-1-yl)butan-2-one

> <JCHEM_LOGP>
0.972340005666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.273659626410232

> <JCHEM_PKA_STRONGEST_BASIC>
8.420604802887796

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
41.6587

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(pyrrolidin-1-yl)butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)
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PDB for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   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      -0.186   1.175   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8    9                                                  
CONECT    8    2    7   10                                                  
CONECT    9    5    6    7                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)
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SMILES for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)
CC(N1CCCC1)C(C)=O
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INCHI for NP0337680 (3-(1-Pyrrolidinyl)-2-butanone)
InChI=1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
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SynonymsNot Available
Chemical FormulaC8H15NO
Average Mass141.2140 Da
Monoisotopic Mass141.11536 Da
IUPAC Name3-(pyrrolidin-1-yl)butan-2-one
Traditional Name3-(pyrrolidin-1-yl)butan-2-one
CAS Registry NumberNot Available
SMILES
CC(N1CCCC1)C(C)=O
InChI Identifier
InChI=1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
InChI KeyIXYTUYCLJBLYKD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.97ChemAxon
pKa (Strongest Acidic)18.27ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.66 m³·mol⁻¹ChemAxon
Polarizability16.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available