4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 63620
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: O(C(=O)N1CCC(c2ccc(Br)cc2)(C(=O)O)CC1)C(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccc(cc1)Br
• InChI: InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-10-8-17(9-11-19,14(20)21)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,21)
• InChIKey: NBRDDWSLECLUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-bromophenyl)-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-Bromophenyl)-1-tert-butoxycarbonyl-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 1076197-05-1
• MDL Number: MFCD11226814
• PubChem SID: 162029359
• PubChem CID: 45356721

CALCULATED PROPERTIES

• Acid pKa: 3.6407921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7660054
• LogD (pH = 7.4): 0.2936304
• Log P: 3.6219962
• Molar Refractivity: 90.2892 cm^3
• Polarizability: 35.128895 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%