3-benzyl-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 76348
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
• InChIKey: SLWITFDUIZLEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-benzyl-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(tert-butyl)oxycarbonyl]-3-benzylpiperidine-3-carboxylic acid; 3-BENZYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 170838-83-2
• MDL Number: MFCD03840043
• PubChem SID: 162041254
• PubChem CID: 3695464

CALCULATED PROPERTIES

• Acid pKa: 4.502269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4156637
• LogD (pH = 7.4): 0.64657384
• Log P: 3.4537196
• Molar Refractivity: 87.1134 cm^3
• Polarizability: 34.12156 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%