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Showing NP-Card for 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde (NP0337980)

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Record Information
Version2.0
Created at2024-09-11 13:18:44 UTC
Updated at2024-09-11 13:18:44 UTC
NP-MRD IDNP0337980
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde
Description2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde, also known as 7-formyl-2,3-dihydro-5-methyl-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-methyl-1H-pyrrolizine-7-carboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)


  Mrv0541 05061311342D          

 11 12  0  0  0  0            999 V2000
    3.0937    2.5320    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

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3D SDF for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

  Mrv0541 05061311342D          

 11 12  0  0  0  0            999 V2000
    3.0937    2.5320    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(C=O)=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7-5-8(6-11)9-3-2-4-10(7)9/h5-6H,2-4H2,1H3

> <INCHI_KEY>
LNXCMFJNJNUFNW-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72365034192233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4374204970000002

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.211510611593752

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
45.3893

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)
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PDB for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)
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       5.775   4.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.775  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.835   2.786   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.281  -1.015   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7    8                                                       
CONECT    6    8   11                                                       
CONECT    7    1    5   10                                                  
CONECT    8    5    6    9                                                  
CONECT    9    3    8   10                                                  
CONECT   10    4    7    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)
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SMILES for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)
CC1=CC(C=O)=C2CCCN12
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INCHI for NP0337980 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)
InChI=1S/C9H11NO/c1-7-5-8(6-11)9-3-2-4-10(7)9/h5-6H,2-4H2,1H3
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Synonyms
ValueSource
7-Formyl-2,3-dihydro-5-methyl-1H-pyrrolizineHMDB
Chemical FormulaC9H11NO
Average Mass149.1897 Da
Monoisotopic Mass149.08406 Da
IUPAC Name5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde
Traditional Name3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=CC(C=O)=C2CCCN12
InChI Identifier
InChI=1S/C9H11NO/c1-7-5-8(6-11)9-3-2-4-10(7)9/h5-6H,2-4H2,1H3
InChI KeyLNXCMFJNJNUFNW-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-aldehyde
    • 

  • Substituted pyrrole
    • 

  • Pyrrole
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aldehyde
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP1.27ALOGPS
logP1.44ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.39 m³·mol⁻¹ChemAxon
Polarizability16.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040029  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019711  
KNApSAcK IDNot Available
Chemspider ID24189946  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45083652  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available