(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2,2-diphenylacetate

• ChemBase ID: 54829
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: C(=O)(O[C@@H]1C[C@@H]2N([C@H](C1)CC2)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
• InChIKey: IUTYUDPWXQZWTH-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2,2-diphenylacetate
• IUPAC Traditional name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2,2-diphenylacetate
• Synonyms: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl diphenylacetate

Database IDs

• CAS Number: 6878-98-4
• MDL Number: MFCD01677393
• PubChem SID: 162059592
• PubChem CID: 120731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63447356
• LogD (pH = 7.4): 2.008831
• Log P: 3.9858162
• Molar Refractivity: 99.1367 cm^3
• Polarizability: 39.190945 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false