(3S)-1-Azabicyclo[2.2.2]Oct-3-Yl (2R)-[4-(Fluoromethyl)Phenyl](Hydroxy)Phenylacetate

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Properties Simple | Detailed

Formula C22H24FNO3
IUPAC Name [(3s)-quinuclidin-3-yl] (2r)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenyl-acetate
Molecular Mass 369.429 g·mol−1
Heat of Formation -541.9 ± 16.7 kJ·mol−1
Dipole Moment 2.61 ± 1.08 D
Volume 446.19 Å 3
Surface Area 359.29 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenyl-acetic acid [(3s)-quinuclidin-3-yl] ester
  • (2r)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetic acid [(3s)-3-quinuclidinyl] ester
  • [(3s)-quinuclidin-3-yl] (2r)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenyl-acetate
  • [(8s)-1-azabicyclo[2.2.2]octan-8-yl] (2r)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenyl-ethanoate
  • [(8s)-1-azabicyclo[2.2.2]octan-8-yl] (2r)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
InChIKey WYNSCFORRAXQPA-IFMALSPDSA-N
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