methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase ID: 129320
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
• InChIKey: ZEOHVQFWFVMPGM-YJNKXOJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• Synonyms: RTI-31

Database IDs

• CAS Number: 130342-80-2
• PubChem SID: 162223614
• PubChem CID: 131195; 644015
• Wikipedia Title: RTI-31

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16166592
• LogD (pH = 7.4): 1.3451927
• Log P: 3.1152809
• Molar Refractivity: 79.3149 cm^3
• Polarizability: 31.440208 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true