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

• ChemBase ID: 161770
• Molecular Formular: C29H29NO5
• Molecular Mass: 471.54426
• Monoisotopic Mass: 471.20457303
• SMILES: C12CCC(N1C(=O)OCc1ccccc1)CC(OC(=O)C(c1ccccc1)(O)c1ccccc1)C2
• Canonical SMILES: O=C(N1C2CCC1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO5/c31-27(29(33,22-12-6-2-7-13-22)23-14-8-3-9-15-23)35-26-18-24-16-17-25(19-26)30(24)28(32)34-20-21-10-4-1-5-11-21/h1-15,24-26,33H,16-20H2
• InChIKey: CLCPAHCEDVUIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: benzyl 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: N-Desmethyl N-Benzyloxycarbonyltropan-3α-yl-(2-hydroxy-2,2-diphenyl)acetate; (3-endo)-3-[(2-Hydroxy-2,2-diphenylacetyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl Norglipin

Database IDs

• CAS Number: 1334608-49-9
• PubChem SID: 162255905
• PubChem CID: 46780767

CALCULATED PROPERTIES

• Acid pKa: 11.049494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8262362
• LogD (pH = 7.4): 4.8261404
• Log P: 4.8262377
• Molar Refractivity: 131.0911 cm^3
• Polarizability: 51.582638 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: White Solid