5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 54291
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: C1(=O)NCC(C1)C(=O)N
• Canonical SMILES: O=C1NCC(C1)C(=O)N
• InChI: InChI=1S/C5H8N2O2/c6-5(9)3-1-4(8)7-2-3/h3H,1-2H2,(H2,6,9)(H,7,8)
• InChIKey: BJSCOTHGFJMOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxopyrrolidine-3-carboxamide
• Synonyms: 5-Oxo-pyrrolidine-3-carboxylic acid amide; 5-oxopyrrolidine-3-carboxamide

Database IDs

• CAS Number: 14466-21-8
• MDL Number: MFCD03613706
• PubChem SID: 162059054
• PubChem CID: 3528514

CALCULATED PROPERTIES

• Acid pKa: 14.234241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0079
• LogD (pH = 7.4): -2.0079
• Log P: -2.0079
• Molar Refractivity: 30.166 cm^3
• Polarizability: 11.731229 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.131

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; tech