8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacetate

• ChemBase ID: 176400
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: C12CCC(N1C)CC(C2)OC(=O)Cc1ccccc1
• Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
• InChIKey: DCINQANYMBYYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacetate
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacetate
• Synonyms: Benzeneacetic Acid (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl Ester; endo-3α-Phenylacetoxytropane 8-methyl-8-azabicyclo[3.2.1]oct-3-yl Ester; 3α-Phenylacetoxy Tropane

Database IDs

• CAS Number: 1690-22-8
• PubChem SID: 164232310
• PubChem CID: 201009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0423168
• LogD (pH = 7.4): 0.33204058
• Log P: 2.309026
• Molar Refractivity: 74.4672 cm^3
• Polarizability: 29.57747 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P306100

An alkaloid used in the preparation of Atropine.

REFERENCES

• Ward, S., et al.: Mol. Pharmacol., 56, 1031 (1999)
• Xu, R., et al.: Eur. J. Pharm. Sci., 8, 39 (1999)