methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

• ChemBase ID: 125066
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: Clc1ccc(cc1)[C@@H]1[C@@H](C(=O)OC)CN(C)CC1
• Canonical SMILES: COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
• Synonyms: (+)-CPCA

Database IDs

• PubChem SID: 162219416
• PubChem CID: 10333222
• Chemspider ID: 8508681
• Wikipedia Title: (+)-CPCA

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.32141888
• LogD (pH = 7.4): 1.4215896
• Log P: 2.5899494
• Molar Refractivity: 72.4335 cm^3
• Polarizability: 28.48686 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true