1-acetylpyrrolidine-2-carboxamide

• ChemBase ID: 288059
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: O=C(C1N(C(=O)C)CCC1)N
• Canonical SMILES: CC(=O)N1CCCC1C(=O)N
• InChI: InChI=1S/C7H12N2O2/c1-5(10)9-4-2-3-6(9)7(8)11/h6H,2-4H2,1H3,(H2,8,11)
• InChIKey: CXURPNUIYCJENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-acetylpyrrolidine-2-carboxamide
• Synonyms: 1-Acetyl-2-pyrrolidinecarboxamide

Database IDs

• CAS Number: 30130-35-9
• PubChem SID: 180673590
• PubChem CID: 314477

CALCULATED PROPERTIES

• Polarizability: 15.37034 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.993616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2941418
• LogD (pH = 7.4): -1.2941418
• Log P: -1.2941418
• Molar Refractivity: 39.4524 cm^3

PROPERTIES

Product Information

• Purity: 95+%