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

• ChemBase ID: 130188
• Molecular Formular: C16H20FNO2
• Molecular Mass: 277.3339032
• Monoisotopic Mass: 277.14780711
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO2/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: QUSLQENMLDRCTO-YJNKXOJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC Traditional name: methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• Synonyms: CFT; WIN 35,428; WIN 35428

Database IDs

• CAS Number: 50370-56-4
• PubChem SID: 162224472
• PubChem CID: 105056
• CHEMBL: 541252
• Wikipedia Title: WIN_35428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6060624
• LogD (pH = 7.4): 0.92327166
• Log P: 2.6539383
• Molar Refractivity: 74.7265 cm^3
• Polarizability: 29.23892 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204 °C (395.6-399.2°F)
• Optical Rotation: -62.5°

Pharmacology Properties

• Legal Status: Schedule II (US)