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

• ChemBase ID: 797777
• Molecular Formular: C19H24BrNO4
• Molecular Mass: 410.30216
• Monoisotopic Mass: 409.08887025
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)CC(=O)c1cc(ccc1)Br
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C19H24BrNO4/c1-19(2,3)25-18(24)21-9-7-13(8-10-21)16(22)12-17(23)14-5-4-6-15(20)11-14/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: XKWPPRAWPJQLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017781-48-4

CALCULATED PROPERTIES

• Acid pKa: 9.190915
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9081824
• LogD (pH = 7.4): 3.901303
• Log P: 3.9082708
• Molar Refractivity: 99.4055 cm^3
• Polarizability: 38.387917 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%