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Showing NP-Card for 2-(5-Methyl-2-furanyl)pyrrolidine (NP0337817)

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Record Information
Version2.0
Created at2024-09-11 12:36:02 UTC
Updated at2024-09-11 12:36:02 UTC
NP-MRD IDNP0337817
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(5-Methyl-2-furanyl)pyrrolidine
Description Based on a literature review very few articles have been published on 2-(5-Methyl-2-furanyl)pyrrolidine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)


  Mrv2104 05262315082D          

 11 12  0  0  0  0            999 V2000
    3.6938    3.8763    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
    3.4638    0.6294    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
    2.3838   -0.1553    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
    2.7963    1.1143    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
    2.1289    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)

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3D SDF for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)

  Mrv2104 05262315082D          

 11 12  0  0  0  0            999 V2000
    3.6938    3.8763    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
    3.4638    0.6294    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
    2.3838   -0.1553    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
    2.7963    1.1143    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
    2.1289    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(O1)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3

> <INCHI_KEY>
LGGXPKQFJZIICN-UHFFFAOYNA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.209

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.541763706075084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-methylfuran-2-yl)pyrrolidine

> <JCHEM_LOGP>
1.2569671493333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.477534474573762

> <JCHEM_POLAR_SURFACE_AREA>
25.17

> <JCHEM_REFRACTIVITY>
44.0578

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methylfuran-2-yl)pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)
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PDB for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)
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       6.895   7.236   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       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.974   1.175   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       6.466   4.525   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    1    4   11                                                  
CONECT    8    3    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)
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SMILES for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)
CC1=CC=C(O1)C1CCCN1
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INCHI for NP0337817 (2-(5-Methyl-2-furanyl)pyrrolidine)
InChI=1/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13NO
Average Mass151.2090 Da
Monoisotopic Mass151.09971 Da
IUPAC Name2-(5-methylfuran-2-yl)pyrrolidine
Traditional Name2-(5-methylfuran-2-yl)pyrrolidine
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O1)C1CCCN1
InChI Identifier
InChI=1/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3
InChI KeyLGGXPKQFJZIICN-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
logP1.26ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.06 m³·mol⁻¹ChemAxon
Polarizability17.54 ųChemAxon
Number of Rings2ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References