Cocaine

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Properties Simple | Detailed

Formula C17H21NO4
IUPAC Name methyl (1r,3s,4r,5s,8r)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Molecular Mass 303.353 g·mol−1
Heat of Formation -622.1 ± 16.7 kJ·mol−1
Dipole Moment 1.94 ± 1.08 D
Volume 366.78 Å 3
Surface Area 304.34 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,3s,5r)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
  • (1s,2r,3s,5r)-8-methyl-3-(oxo-phenylmethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
  • methyl (1s,2r,3s,5r)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
  • methyl (1s,2r,3s,5r)-8-methyl-3-phenylcarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
InChIKey ZPUCINDJVBIVPJ-CBBWQLFWSA-N
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