1-cyclopropyl-4-methylpyrrolidin-3-one

• ChemBase ID: 236836
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1(C2CC2)CC(=O)C(C1)C
• Canonical SMILES: O=C1CN(CC1C)C1CC1
• InChI: InChI=1S/C8H13NO/c1-6-4-9(5-8(6)10)7-2-3-7/h6-7H,2-5H2,1H3
• InChIKey: NZQACTFKFSQQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-methylpyrrolidin-3-one
• IUPAC Traditional name: 1-cyclopropyl-4-methylpyrrolidin-3-one
• Synonyms: 1-cyclopropyl-4-methylpyrrolidin-3-one

Database IDs

• MDL Number: MFCD22369862
• PubChem SID: 164292746
• PubChem CID: 71755792

CALCULATED PROPERTIES

• Acid pKa: 18.228937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0011372098
• LogD (pH = 7.4): 0.9039925
• Log P: 0.94467086
• Molar Refractivity: 39.5498 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%