4-methyl-4-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 58138
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1C(CC(=O)N1)(C)C(C)C
• Canonical SMILES: O=C1NCC(C1)(C)C(C)C
• InChI: InChI=1S/C8H15NO/c1-6(2)8(3)4-7(10)9-5-8/h6H,4-5H2,1-3H3,(H,9,10)
• InChIKey: GFEZYKGTSSAURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-isopropyl-4-methylpyrrolidin-2-one
• Synonyms: 4-Isopropyl-4-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD15146420
• PubChem SID: 162062901
• PubChem CID: 46318288

CALCULATED PROPERTIES

• Acid pKa: 15.09789
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8949514
• LogD (pH = 7.4): 0.8949521
• Log P: 0.8949521
• Molar Refractivity: 40.2772 cm^3
• Polarizability: 15.942945 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