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

• ChemBase ID: 117825
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: C(=O)(N1CCC(CC1)OCc1cc(Br)ccc1)OC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)COC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-9-7-15(8-10-19)21-12-13-5-4-6-14(18)11-13/h4-6,11,15H,7-10,12H2,1-3H3
• InChIKey: GZPJTPZZFYHJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-bromophenyl)methoxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-bromophenyl)methoxy]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(3-bromobenzyl)oxy]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11874661
• PubChem SID: 162089640
• PubChem CID: 49657911

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: 35.22107 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.43

Product Information

• Purity: 95+%