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

• ChemBase ID: 264523
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(CC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCN(C1)C(C)C
• InChI: InChI=1S/C7H13NO/c1-6(2)8-4-3-7(9)5-8/h6H,3-5H2,1-2H3
• InChIKey: HWTOGAWRASXJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)pyrrolidin-3-one
• IUPAC Traditional name: 1-isopropylpyrrolidin-3-one
• Synonyms: 1-(propan-2-yl)pyrrolidin-3-one; 1-isopropyl-3-pyrrolidinone

Database IDs

• MDL Number: MFCD11640427
• PubChem SID: 164320433
• PubChem CID: 21481278

CALCULATED PROPERTIES

• Acid pKa: 17.772896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.49615014
• LogD (pH = 7.4): 0.63379407
• Log P: 0.70950305
• Molar Refractivity: 36.9315 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%