1-(1-benzylpyrrolidin-3-yl)ethan-1-one

• ChemBase ID: 248650
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(CC(C(=O)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-11(15)13-7-8-14(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
• InChIKey: JKIQGQRVJAOUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)ethanone
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11845477
• PubChem SID: 164304560
• PubChem CID: 357952

CALCULATED PROPERTIES

• Acid pKa: 18.444815
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1022483
• LogD (pH = 7.4): 0.54649127
• Log P: 2.0287175
• Molar Refractivity: 61.7787 cm^3
• Polarizability: 24.104416 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%