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

• ChemBase ID: 129314
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: CN1[C@@H]2C[C@H](c3ccc(C)cc3)[C@@H](C(=O)Oc3ccccc3)[C@H]1CC2
• Canonical SMILES: O=C([C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)C)Oc1ccccc1
• InChI: InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19+,20+,21-/m0/s1
• InChIKey: HIQHQNWJRSNELD-KCLUMXDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
• Synonyms: RTI-120

Database IDs

• CAS Number: 146145-20-2
• PubChem SID: 162223608
• PubChem CID: 15175234; 10109793
• Wikipedia Title: RTI-120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4492266
• LogD (pH = 7.4): 3.0098708
• Log P: 4.682616
• Molar Refractivity: 99.3289 cm^3
• Polarizability: 39.095142 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true