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Showing NP-Card for 1-Pyrrolidinecarboxaldehyde (NP0336926)

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Record Information
Version2.0
Created at2024-09-11 08:27:19 UTC
Updated at2024-09-11 08:27:19 UTC
NP-MRD IDNP0336926
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Pyrrolidinecarboxaldehyde
Description1-Pyrrolidinecarboxaldehyde, also known as 1-formylpyrrolidine or prolinal, belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 1-Pyrrolidinecarboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336926 (1-Pyrrolidinecarboxaldehyde)


  Mrv0541 05061307552D          

  7  7  0  0  0  0            999 V2000
    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
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for NP0336926 (1-Pyrrolidinecarboxaldehyde)

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3D SDF for NP0336926 (1-Pyrrolidinecarboxaldehyde)

  Mrv0541 05061307552D          

  7  7  0  0  0  0            999 V2000
    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
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2

> <INCHI_KEY>
AGRIQBHIKABLPJ-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.661427887090861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidine-1-carbaldehyde

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.22583743799999992

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31030693027657674

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
27.309800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylpyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336926 (1-Pyrrolidinecarboxaldehyde)
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PDB for NP0336926 (1-Pyrrolidinecarboxaldehyde)
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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    6    7                                                       
CONECT    6    3    4    5                                                  
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0336926 (1-Pyrrolidinecarboxaldehyde)
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SMILES for NP0336926 (1-Pyrrolidinecarboxaldehyde)
O=CN1CCCC1
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INCHI for NP0336926 (1-Pyrrolidinecarboxaldehyde)
InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
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Synonyms
ValueSource
1-FormylpyrrolidineHMDB
1-PyrrolidinecarbaldehydeHMDB
1-Pyrrolidinecarboxaldehyde (8ci)(9ci)HMDB
N-FormylpyrrolidineHMDB
ProlinalHMDB
Pyrrolidine-1-carbaldehydeHMDB
Pyrrolidine-1-carboxaldehydeHMDB
Proline aldehydeHMDB
Chemical FormulaC5H9NO
Average Mass99.1311 Da
Monoisotopic Mass99.06841 Da
IUPAC Namepyrrolidine-1-carbaldehyde
Traditional NameN-formylpyrrolidine
CAS Registry NumberNot Available
SMILES
O=CN1CCCC1
InChI Identifier
InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
InChI KeyAGRIQBHIKABLPJ-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 pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassNot Available
Direct ParentPyrrolidines  
Alternative Parents
Substituents
  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-0.42ALOGPS
logP-0.23ChemAxon
logS0.85ALOGPS
pKa (Strongest Basic)-0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.31 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034587  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013103  
KNApSAcK IDNot Available
Chemspider ID69787  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77372  
PDB IDFP6  
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available