methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase ID: 129312
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: Cc1c(ccc(c1)[C@H]1CC2CCC([C@H]1C(=O)OC)N2C)Cl
• Canonical SMILES: COC(=O)[C@@H]1C2CCC(N2C)C[C@@H]1c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C17H22ClNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12?,13-,15?,16+/m1/s1
• InChIKey: VMITZEMDDZVHBZ-FYAIKVRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• Brand Name: RTI-112
• Synonyms: RTI-112

Database IDs

• CAS Number: 143982-09-6
• PubChem SID: 162223606
• PubChem CID: 9904673
• Wikipedia Title: RTI-112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34150016
• LogD (pH = 7.4): 1.8336453
• Log P: 3.6287024
• Molar Refractivity: 84.3561 cm^3
• Polarizability: 33.202744 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true