1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 260682
• Molecular Formular: C16H22ClNO
• Molecular Mass: 279.80498
• Monoisotopic Mass: 279.13899201
• SMILES: N1(C(c2ccc(C(C)(C)C)cc2)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H22ClNO/c1-16(2,3)13-8-6-12(7-9-13)14-5-4-10-18(14)15(19)11-17/h6-9,14H,4-5,10-11H2,1-3H3
• InChIKey: INJVVUPJMJCIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-chloroethanone
• Synonyms: 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD18838640
• PubChem SID: 164316592
• PubChem CID: 54592495

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.6895015
• LogD (pH = 7.4): 3.6895015
• Log P: 3.6895015
• Molar Refractivity: 79.5022 cm^3
• Polarizability: 30.955864 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.419

Product Information

• Purity: 95%