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

• ChemBase ID: 129313
• Molecular Formular: C21H22ClNO2
• Molecular Mass: 355.85788
• Monoisotopic Mass: 355.13390663
• SMILES: CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)Cl)C(=O)Oc1ccccc1
• Canonical SMILES: O=C([C@H]1C2CCC(N2C)C[C@@H]1c1ccc(cc1)Cl)Oc1ccccc1
• InChI: InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16?,18-,19?,20+/m1/s1
• InChIKey: AAEKULYONKUBOZ-MLFFRYNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: phenyl (2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• Synonyms: RTI-113

Database IDs

• CAS Number: 146145-17-7
• PubChem SID: 162223607
• PubChem CID: 9886801
• Wikipedia Title: RTI-113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6033939
• LogD (pH = 7.4): 3.2236245
• Log P: 4.7732396
• Molar Refractivity: 99.0925 cm^3
• Polarizability: 39.16843 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true