pyrrolidine-3-carboxamide

• ChemBase ID: 63866
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C(=O)(N)C1CCNC1
• Canonical SMILES: NC(=O)C1CNCC1
• InChI: InChI=1S/C5H10N2O/c6-5(8)4-1-2-7-3-4/h4,7H,1-3H2,(H2,6,8)
• InChIKey: IQHXABCGSFAKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-3-carboxamide
• IUPAC Traditional name: pyrrolidine-3-carboxamide
• Synonyms: pyrrolidine-3-carboxamide; 3-Pyrrolidinecarboxamide

Database IDs

• CAS Number: 471254-10-1
• MDL Number: MFCD09037932
• PubChem SID: 162029605
• PubChem CID: 17823279

CALCULATED PROPERTIES

• Acid pKa: 16.546265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4499083
• LogD (pH = 7.4): -4.080855
• Log P: -1.2153716
• Molar Refractivity: 30.1425 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -1.196

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%