Betonicine

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Properties Simple | Detailed

Formula C7H13NO3
IUPAC Name (2s,4r)-4-hydroxy-1,1-dimethyl-pyrrolidin-1-ium-2-carboxylate
Molecular Mass 159.183 g·mol−1
Heat of Formation -480.4 ± 16.7 kJ·mol−1
Dipole Moment 9.94 ± 1.08 D
Volume 194.22 Å 3
Surface Area 179.48 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 3.29 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-betonicine
  • (2s,4r)-4-hydroxy-1,1-dimethyl-2-pyrrolidin-1-iumcarboxylate
  • (2s,4r)-4-hydroxy-1,1-dimethyl-pyrrolidin-1-ium-2-carboxylate
  • (2s-trans)-2-carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium
  • 4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate
  • pyrrolidinium, 2-carboxy-4-hydroxy-1,1-dimethyl-, hydroxide, inner salt, (2s-trans)-
  • pyrrolidinium, 2-carboxy-4-hydroxy-1,1-dimethyl-, inner salt, (2s,4s)-
CAS Number(s)
  • 515-25-3
InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N
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