tert-butyl 4-(3-bromophenoxy)piperidine-1-carboxylate

• ChemBase ID: 290257
• Molecular Formular: C16H22BrNO3
• Molecular Mass: 356.25478
• Monoisotopic Mass: 355.07830557
• SMILES: O=C(N1CCC(Oc2cccc(Br)c2)CC1)OC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)OC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-9-7-13(8-10-18)20-14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3
• InChIKey: OFMHYHKXBMYVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-bromophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-bromophenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-bromophenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 790667-54-8
• PubChem SID: 180675788
• PubChem CID: 22492957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5112784
• LogD (pH = 7.4): 3.5112784
• Log P: 3.5112784
• Molar Refractivity: 85.2955 cm^3
• Polarizability: 33.38708 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%