tert-butyl 4-[(2-bromophenyl)methoxy]piperidine-1-carboxylate

• ChemBase ID: 117824
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: C(=O)(N1CCC(CC1)OCc1c(Br)cccc1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1Br)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-8-14(9-11-19)21-12-13-6-4-5-7-15(13)18/h4-7,14H,8-12H2,1-3H3
• InChIKey: BTODOCWWAILSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-bromophenyl)methoxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-bromophenyl)methoxy]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(2-bromobenzyl)oxy]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11874471
• PubChem SID: 162091122
• PubChem CID: 49657910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5447264
• LogD (pH = 7.4): 3.5447264
• Log P: 3.5447264
• Molar Refractivity: 90.3994 cm^3
• Polarizability: 35.221977 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.391

Product Information

• Purity: 95+%