1-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 117043
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: C1(C(=O)N)CN(C(=O)C1)C
• Canonical SMILES: NC(=O)C1CC(=O)N(C1)C
• InChI: InChI=1S/C6H10N2O2/c1-8-3-4(6(7)10)2-5(8)9/h4H,2-3H2,1H3,(H2,7,10)
• InChIKey: XDNQKOAFGDBANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-methyl-5-oxopyrrolidine-3-carboxamide

Database IDs

• CAS Number: 89677-16-7
• MDL Number: MFCD00043515
• PubChem SID: 162102048
• PubChem CID: 541476

CALCULATED PROPERTIES

• Acid pKa: 16.112299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7842239
• LogD (pH = 7.4): -1.7842239
• Log P: -1.7842239
• Molar Refractivity: 35.0627 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.934

Product Information

• Purity: 95%