pyrrolidine-1-carboxamide

• ChemBase ID: 231700
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C(=O)(N1CCCC1)N
• Canonical SMILES: NC(=O)N1CCCC1
• InChI: InChI=1S/C5H10N2O/c6-5(8)7-3-1-2-4-7/h1-4H2,(H2,6,8)
• InChIKey: LCDCPQHFCOBUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carboxamide
• IUPAC Traditional name: pyrrolidine-1-carboxamide
• Synonyms: Pyrrolidine-1-carboxylic acid amide

Database IDs

• CAS Number: 4736-71-4
• MDL Number: MFCD00509172
• PubChem SID: 164287610
• PubChem CID: 138335

CALCULATED PROPERTIES

• Acid pKa: 16.137741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5106843
• LogD (pH = 7.4): -0.51068425
• Log P: -0.51068425
• Molar Refractivity: 30.477 cm^3
• Polarizability: 11.584517 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -1.354

Product Information

• Purity: 95%