Cocaethylene

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Properties Simple | Detailed

Formula C18H23NO4
IUPAC Name ethyl (1r,2r,3s,5s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Molecular Mass 317.380 g·mol−1
Heat of Formation -648.5 ± 16.7 kJ·mol−1
Dipole Moment 2.28 ± 1.08 D
Volume 388.06 Å 3
Surface Area 330.22 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.32 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,3s,5s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
  • (1r,2r,3s,5s)-8-methyl-3-(oxo-phenylmethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, (1r,2r,3s,5s)- (9ci)
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1r-(exo,exo)]-
  • [1r-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
  • benzoylethylecgonin
  • cocaethylin
  • ecgonine ethyl ester benzoate
  • ecgonine ethyl ester benzoate (ester)
  • ethyl (1r,2r,3s,5s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
  • ethyl (1r,2r,3s,5s)-8-methyl-3-phenylcarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
  • ethyl benzoylecgonine
  • ethylcocaine
  • o-benzoyl-l-ecgonine ethyl ester
InChIKey NMPOSNRHZIWLLL-XUWVNRHRSA-N
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