4-cyclopropyl-4-methylpyrrolidin-2-one

• ChemBase ID: 58135
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C1C(CC(=O)N1)(C)C1CC1
• Canonical SMILES: O=C1NCC(C1)(C)C1CC1
• InChI: InChI=1S/C8H13NO/c1-8(6-2-3-6)4-7(10)9-5-8/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: LMLVESYDNQZAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-4-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-cyclopropyl-4-methylpyrrolidin-2-one
• Synonyms: 4-Cyclopropyl-4-methylpyrrolidin-2-one; 4-cyclopropyl-4-methyl-2-pyrrolidinone

Database IDs

• CAS Number: 959240-08-5
• MDL Number: MFCD09864497
• PubChem SID: 162062898
• PubChem CID: 45791160

CALCULATED PROPERTIES

• Acid pKa: 14.8489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.43122616
• LogD (pH = 7.4): 0.43122622
• Log P: 0.43122622
• Molar Refractivity: 38.475 cm^3
• Polarizability: 15.217685 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false