4-methyl-1-(propan-2-yl)pyrrolidin-3-one

• ChemBase ID: 236834
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CC(=O)C(C1)C)C(C)C
• Canonical SMILES: O=C1CN(CC1C)C(C)C
• InChI: InChI=1S/C8H15NO/c1-6(2)9-4-7(3)8(10)5-9/h6-7H,4-5H2,1-3H3
• InChIKey: MFXZUGAMWWFCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)pyrrolidin-3-one
• IUPAC Traditional name: 1-isopropyl-4-methylpyrrolidin-3-one
• Synonyms: 4-methyl-1-(propan-2-yl)pyrrolidin-3-one

Database IDs

• MDL Number: MFCD22369861
• PubChem SID: 164292744
• PubChem CID: 68224907

CALCULATED PROPERTIES

• Acid pKa: 18.169506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.15213637
• LogD (pH = 7.4): 1.1354257
• Log P: 1.2524893
• Molar Refractivity: 41.506 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%