(5R)-5-benzyl-2-methylpiperidine-1-carboxylic acid

• ChemBase ID: 806298
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1[C@@H](CN(C(C1)C)C(=O)O)Cc1ccccc1
• Canonical SMILES: CC1CC[C@@H](CN1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-11-7-8-13(10-15(11)14(16)17)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)/t11?,13-/m1/s1
• InChIKey: GRHSBCHUYHASRO-GLGOKHISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-benzyl-2-methylpiperidine-1-carboxylic acid
• IUPAC Traditional name: (5R)-5-benzyl-2-methylpiperidine-1-carboxylic acid
• Synonyms: (5R)-5-BENZYL-L-PIPECOLINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.438866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0049112
• LogD (pH = 7.4): 0.24300711
• Log P: 3.1007476
• Molar Refractivity: 66.8422 cm^3
• Polarizability: 25.975088 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%