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

• ChemBase ID: 290256
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: O=C(N1CCC(COc2cccc(Br)c2)CC1)OC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)OCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-9-7-13(8-10-19)12-21-15-6-4-5-14(18)11-15/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: LTWCHLAMFXUHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180847-24-9
• PubChem SID: 180675787
• PubChem CID: 53217077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9718792
• LogD (pH = 7.4): 3.9718792
• Log P: 3.9718792
• Molar Refractivity: 90.1135 cm^3
• Polarizability: 35.211483 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%