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

• ChemBase ID: 293091
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: O=C(O[C@H]1C[C@H]2N[C@H](CC2)C1)C(c1ccccc1)(O)c1ccccc1.Cl
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2.Cl
• InChI: InChI=1S/C21H23NO3.ClH/c23-20(25-19-13-17-11-12-18(14-19)22-17)21(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17-19,22,24H,11-14H2;1H/t17-,18+,19+
• InChIKey: VPKCUVMIEGXKID-MSFHQNQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC Traditional name: (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride
• Synonyms: endo-8-Azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

Database IDs

• CAS Number: 63516-30-3
• MDL Number: MFCD13194790
• PubChem SID: 180678622
• PubChem CID: 69229742

CALCULATED PROPERTIES

• Acid pKa: 11.334256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3671649
• LogD (pH = 7.4): -0.21527748
• Log P: 2.2915282
• Molar Refractivity: 95.289 cm^3
• Polarizability: 37.937756 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%