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

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Properties Simple | Detailed

Formula C15H17NO4
IUPAC Name (1s,3s,4r,5r)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-4-carboxylic acid
Molecular Mass 275.300 g·mol−1
Heat of Formation -629.5 ± 16.7 kJ·mol−1
Dipole Moment 2.01 ± 1.08 D
Volume 318.5 Å 3
Surface Area 278.78 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,3s,5s)-3-(benzoyloxy)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
  • (1r,2r,3s,5s)-3-(oxo-phenylmethoxy)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
  • (1r,2r,3s,5s)-3-phenylcarbonyloxy-8-azoniabicyclo[3.2.1]octane-2-carboxylate
  • 3-(benzoyloxy)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
  • rbe
CAS Number(s)
  • 41889-45-6
  • 49580-31-6
InChIKey CMYJDRSCSOXYHG-QNWHQSFQSA-N
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