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

• ChemBase ID: 126057
• Molecular Formular: C15H17Cl2NO2
• Molecular Mass: 314.20698
• Monoisotopic Mass: 313.06363415
• SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+
• InChIKey: MNJNPLVXBISNSX-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
• IUPAC Traditional name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
• Synonyms: Bemesetron

Database IDs

• CAS Number: 40796-97-2
• PubChem SID: 162220398
• PubChem CID: 671690
• CHEMBL: 376379
• Chemspider ID: 10498629
• Unique Ingredient Identifier: O98T3677PA
• Wikipedia Title: Bemesetron

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40197468
• LogD (pH = 7.4): 1.8115344
• Log P: 3.73695
• Molar Refractivity: 80.0254 cm^3
• Polarizability: 31.48485 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true