benzyl 3-[(2-chloro-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 161760
• Molecular Formular: C29H28ClNO4
• Molecular Mass: 489.98992
• Monoisotopic Mass: 489.17068606
• SMILES: C12CCC(N1C(=O)OCc1ccccc1)CC(OC(=O)C(c1ccccc1)(c1ccccc1)Cl)C2
• Canonical SMILES: O=C(N1C2CCC1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)Cl)OCc1ccccc1
• InChI: InChI=1S/C29H28ClNO4/c30-29(22-12-6-2-7-13-22,23-14-8-3-9-15-23)27(32)35-26-18-24-16-17-25(19-26)31(24)28(33)34-20-21-10-4-1-5-11-21/h1-15,24-26H,16-20H2
• InChIKey: YUPRDOLGTAIHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-[(2-chloro-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: benzyl 3-[(2-chloro-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: N-Desmethyl N-Benzyloxycarbonyltropan-3α-yl-(2-chloro-2,2-diphenyl)acetate; N-Benzyloxycarbonyl-O-(2-chloro-2,2-diphenyl)acetyl Nortropine

Database IDs

• PubChem SID: 162255895
• PubChem CID: 46780764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1808295
• LogD (pH = 7.4): 6.1808295
• Log P: 6.1808295
• Molar Refractivity: 134.1421 cm^3
• Polarizability: 52.791042 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale Yellow Semi-Solid