Benzoylecgonine

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Properties Simple | Detailed

Formula C16H19NO4
IUPAC Name (1s,3s,4r,5r,8s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
Molecular Mass 289.326 g·mol−1
Heat of Formation -638.1 ± 16.7 kJ·mol−1
Dipole Moment 2.25 ± 1.08 D
Volume 342.46 Å 3
Surface Area 294.44 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-benzoylecgonine
  • (1r,2r,3s,5s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
  • (1r,2r,3s,5s)-8-methyl-3-(oxo-phenylmethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
  • (1r,2r,3s,5s)-8-methyl-3-phenylcarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
  • 1alphah,5alphah-tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8ci)
  • 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
  • 3-beta-hydroxy-1-alpha-h,-5-alpha-h-tropane-2-beta-carboxylic acid benzoate
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1r,2r,3s,5s)- (9ci)
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1r-(exo,exo)]-
  • benzoylecgonine hydrate
  • benzoylecgonine solution
  • ecgonine, benzoate (6ci,7ci)
  • o-benzoyl-(-)-ecgonine
InChIKey GVGYEFKIHJTNQZ-RFQIPJPRSA-N
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