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Showing NP-Card for 1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone (NP0338095)

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Record Information
Version2.0
Created at2024-09-11 13:48:53 UTC
Updated at2024-09-11 13:48:53 UTC
NP-MRD IDNP0338095
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone
Description Based on a literature review very few articles have been published on 1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)


  Mrv2104 05262316212D          

 15 16  0  0  0  0            999 V2000
    1.8242    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    2.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  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  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
M  END
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3D MOL for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)

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3D SDF for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)

  Mrv2104 05262316212D          

 15 16  0  0  0  0            999 V2000
    1.8242    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    2.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  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  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(=O)C1=C(C)C(C)=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1/C12H17NO2/c1-7-8(2)11(12(15)9(3)14)13-6-4-5-10(7)13/h9,14H,4-6H2,1-3H3

> <INCHI_KEY>
ZCNNVEPQSPOCJM-UHFFFAOYNA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.273

> <EXACT_MASS>
207.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.646878996833806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6,7-dimethyl-2,3-dihydro-1H-pyrrolizin-5-yl)-2-hydroxypropan-1-one

> <JCHEM_LOGP>
1.7813644466666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.719370286517444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3589374281272604

> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004

> <JCHEM_REFRACTIVITY>
60.2144

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2-dimethyl-6,7-dihydro-5H-pyrrolizin-3-yl)-2-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)
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PDB for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)
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       3.405   0.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.375   2.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.387   7.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.912   5.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       5.942   4.672   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.375   6.641   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   13                                                       
CONECT    7    1    8   10                                                  
CONECT    8    2    7   11                                                  
CONECT    9    3   12   14                                                  
CONECT   10    5    7   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11   15                                                  
CONECT   13    6   10   11                                                  
CONECT   14    9                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)
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SMILES for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)
CC(O)C(=O)C1=C(C)C(C)=C2CCCN12
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INCHI for NP0338095 (1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone)
InChI=1/C12H17NO2/c1-7-8(2)11(12(15)9(3)14)13-6-4-5-10(7)13/h9,14H,4-6H2,1-3H3
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SynonymsNot Available
Chemical FormulaC12H17NO2
Average Mass207.2730 Da
Monoisotopic Mass207.12593 Da
IUPAC Name1-(6,7-dimethyl-2,3-dihydro-1H-pyrrolizin-5-yl)-2-hydroxypropan-1-one
Traditional Name1-(1,2-dimethyl-6,7-dihydro-5H-pyrrolizin-3-yl)-2-hydroxypropan-1-one
CAS Registry NumberNot Available
SMILES
CC(O)C(=O)C1=C(C)C(C)=C2CCCN12
InChI Identifier
InChI=1/C12H17NO2/c1-7-8(2)11(12(15)9(3)14)13-6-4-5-10(7)13/h9,14H,4-6H2,1-3H3
InChI KeyZCNNVEPQSPOCJM-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
logP1.78ChemAxon
pKa (Strongest Acidic)13.72ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.21 m³·mol⁻¹ChemAxon
Polarizability23.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 ReferencesNot Available