tert-butyl 4-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate

• ChemBase ID: 290255
• Molecular Formular: C18H26BrNO3
• Molecular Mass: 384.30794
• Monoisotopic Mass: 383.1096057
• SMILES: O=C(N1CCC(Oc2cc(C)c(Br)c(C)c2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cc(C)c(c(c1)C)Br)OC(C)(C)C
• InChI: InChI=1S/C18H26BrNO3/c1-12-10-15(11-13(2)16(12)19)22-14-6-8-20(9-7-14)17(21)23-18(3,4)5/h10-11,14H,6-9H2,1-5H3
• InChIKey: FTGLLUAQFRVJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 1072944-63-8
• PubChem SID: 180675786
• PubChem CID: 46739163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.538121
• LogD (pH = 7.4): 4.538121
• Log P: 4.538121
• Molar Refractivity: 95.3779 cm^3
• Polarizability: 36.89395 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%