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

• ChemBase ID: 62573
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C(=O)(N1CCC(C(=O)O)(Cc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19,15(20)21)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,21)
• InChIKey: APIIIPKQPKSIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-benzyl-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-Benzyl-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

Database IDs

• MDL Number: MFCD02179131
• PubChem SID: 162028312
• PubChem CID: 12151020

CALCULATED PROPERTIES

• Acid pKa: 4.519205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2750692
• LogD (pH = 7.4): 0.5044254
• Log P: 3.2978122
• Molar Refractivity: 87.2674 cm^3
• Polarizability: 34.121567 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false