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

• ChemBase ID: 130043
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)c1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccccc1
• InChI: InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-
• InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate
• IUPAC Systematic name: 3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate
• IUPAC Traditional name: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate
• Synonyms: 3β-Benzoyloxytropane; Benzoylpseudotropine; Pseudotropine benzoate; Tropacaine; Tropacocaine

Database IDs

• CAS Number: 537-26-8
• EC Number: 208-662-4
• PubChem SID: 162224328
• PubChem CID: 10834; 637578
• CHEMBL: 419588
• Chemspider ID: 10194103
• KEGG ID: C10848
• MeSH Name: tropacocaine
• Wikipedia Title: Tropacocaine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8132996
• LogD (pH = 7.4): 0.5813364
• Log P: 2.5288606
• Molar Refractivity: 70.4158 cm^3
• Polarizability: 27.707336 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.607