2-Methyl-2-Propanyl (2-{(1R,5S)-7-[(2S)-3-(4-Cyanophenoxy)-2-Hydroxypropyl]-9-Oxa-3,7-Diazabicyclo[3.3.1]Non-3-Yl}Ethyl)Carbamate

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Properties Simple | Detailed

Formula C23H34N4O5
IUPAC Name tert-butyl n-[2-[(1r,5s)-7-[(2s)-3-(4-cyanophenoxy)-2-hydroxy-propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate
Molecular Mass 446.540 g·mol−1
Heat of Formation -771.9 ± 16.7 kJ·mol−1
Dipole Moment 5.77 ± 1.08 D
Volume 549.55 Å 3
Surface Area 390.0 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • n-[2-[(1s,5r)-7-[(2s)-3-(4-cyanophenoxy)-2-hydroxy-propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamic acid tert-butyl ester
  • n-[2-[(1s,5r)-7-[(2s)-3-(4-cyanophenoxy)-2-hydroxypropyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamic acid tert-butyl ester
  • tert-butyl n-[2-[(1s,5r)-7-[(2s)-3-(4-cyanophenoxy)-2-hydroxy-propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate
  • tert-butyl n-[2-[(1s,5r)-7-[(2s)-3-(4-cyanophenoxy)-2-hydroxypropyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate
InChIKey JRHUUZPSMQIWBQ-SESVDKBCSA-N
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