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Showing NP-Card for 2,3-Dihydro-5-propanoyl-1H-pyrrolizine (NP0336581)

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Record Information
Version2.0
Created at2024-09-11 06:57:20 UTC
Updated at2024-09-11 06:57:20 UTC
NP-MRD IDNP0336581
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dihydro-5-propanoyl-1H-pyrrolizine
Description2,3-Dihydro-5-propanoyl-1H-pyrrolizine belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. 2,3-Dihydro-5-propanoyl-1H-pyrrolizine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)


  Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
    2.8861    3.9006    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
   -0.4849    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
    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
    0.0000    2.1599    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
    1.2721    3.5576    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
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
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3D MOL for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)

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3D SDF for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)

  Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
    2.8861    3.9006    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
   -0.4849    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
    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
    0.0000    2.1599    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
    1.2721    3.5576    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
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336581

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h5-6H,2-4,7H2,1H3

> <INCHI_KEY>
WOCOJSXECLIQIX-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.73904185634675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydro-1H-pyrrolizin-5-yl)propan-1-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7035413186666668

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33758539871171

> <JCHEM_PKA_STRONGEST_BASIC>
-7.827080169091344

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
48.562799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)
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PDB for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)
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       5.387   7.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.912   5.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.375   6.641   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   10                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    3   11                                                       
CONECT    8    4    5   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    2    9   12                                                  
CONECT   11    7    8    9                                                  
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)
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SMILES for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)
CCC(=O)C1=CC=C2CCCN12
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INCHI for NP0336581 (2,3-Dihydro-5-propanoyl-1H-pyrrolizine)
InChI=1S/C10H13NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h5-6H,2-4,7H2,1H3
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Synonyms
ValueSource
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1-propanoneHMDB
Chemical FormulaC10H13NO
Average Mass163.2163 Da
Monoisotopic Mass163.09971 Da
IUPAC Name1-(2,3-dihydro-1H-pyrrolizin-5-yl)propan-1-one
Traditional Name1-(6,7-dihydro-5H-pyrrolizin-3-yl)propan-1-one
CAS Registry NumberNot Available
SMILES
CCC(=O)C1=CC=C2CCCN12
InChI Identifier
InChI=1S/C10H13NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h5-6H,2-4,7H2,1H3
InChI KeyWOCOJSXECLIQIX-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 pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolizines  
Sub ClassNot Available
Direct ParentPyrrolizines  
Alternative Parents
Substituents
  • Pyrrolizine
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Substituted pyrrole
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.93ALOGPS
logP1.7ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)17.34ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.56 m³·mol⁻¹ChemAxon
Polarizability18.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040022  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019704  
KNApSAcK IDNot Available
Chemspider ID4934222  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428844  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available