tert-butyl 4-[3-(4-chlorophenyl)-3-oxopropanoyl]piperidine-1-carboxylate

• ChemBase ID: 797778
• Molecular Formular: C19H24ClNO4
• Molecular Mass: 365.85116
• Monoisotopic Mass: 365.13938593
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO4/c1-19(2,3)25-18(24)21-10-8-14(9-11-21)17(23)12-16(22)13-4-6-15(20)7-5-13/h4-7,14H,8-12H2,1-3H3
• InChIKey: JRHQGYYSZWGNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(4-chlorophenyl)-3-oxopropanoyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(4-chlorophenyl)-3-oxopropanoyl]piperidine-1-carboxylate
• Synonyms: 4-[3-(4-Chloro-phenyl)-3-oxo-propionyl]-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1017781-50-8

CALCULATED PROPERTIES

• Acid pKa: 9.180778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7434723
• LogD (pH = 7.4): 3.736432
• Log P: 3.743563
• Molar Refractivity: 96.5875 cm^3
• Polarizability: 37.473537 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%