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

• ChemBase ID: 246005
• Molecular Formular: C11H18BrNO4
• Molecular Mass: 308.16892
• Monoisotopic Mass: 307.04192006
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Br)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(Br)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H18BrNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)
• InChIKey: VNILBVOEUDJGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15071785
• PubChem SID: 164301915
• PubChem CID: 25271414

CALCULATED PROPERTIES

• Acid pKa: 3.3636374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46771166
• LogD (pH = 7.4): -1.7572314
• Log P: 1.6545918
• Molar Refractivity: 65.5717 cm^3
• Polarizability: 25.648163 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%