1-[(tert-butoxy)carbonyl]-3-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 76350
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-14-6-8-15(9-7-14)12-19(16(21)22)10-5-11-20(13-19)17(23)24-18(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,21,22)
• InChIKey: OROZSQNPVNQUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(tert-butyl)oxycarbonyl]-3-(4-methylbenzyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03840050
• PubChem SID: 162041256
• PubChem CID: 4586484

CALCULATED PROPERTIES

• Acid pKa: 4.5630274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.983761
• LogD (pH = 7.4): 1.2098038
• Log P: 3.967141
• Molar Refractivity: 92.1546 cm^3
• Polarizability: 35.883095 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true