Methyl (1S,2R,3R,5R)-3-(Benzoyloxy)-8-Methyl-8-Azabicyclo[3.2.1]Octane-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C17H21NO4
IUPAC Name methyl (1r,3r,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 -622.6 ± 16.7 kJ·mol−1
Dipole Moment 2.34 ± 1.08 D
Volume 366.71 Å 3
Surface Area 315.63 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -0.53 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-pseudococaine
  • (1s,2r,3r,5r)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
  • (1s,2r,3r,5r)-8-methyl-3-(oxo-phenylmethoxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
  • (s)-pseudococaine
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1s,2r,3r,5r)-
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1s-(2-endo,3-exo)]- (9ci)
  • methyl (1s,2r,3r,5r)-8-methyl-3-phenylcarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS Number(s)
  • 85354-45-6
InChIKey ZPUCINDJVBIVPJ-LXTVHRRPSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N