(5R,6S)-3-(4-Carbamoylphenoxy)-6-[(1R)-1-Hydroxyethyl]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H14N2O6S
IUPAC Name (5r,6s)-3-(4-carbamoylphenoxy)-6-[(1r)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 350.346 g·mol−1
Heat of Formation -709.2 ± 16.7 kJ·mol−1
Dipole Moment 7.78 ± 1.08 D
Volume 379.94 Å 3
Surface Area 336.19 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.17 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-3-(4-aminocarbonylphenoxy)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-3-(4-carbamoylphenoxy)-6-(1-hydroxyethyl)-7-keto-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 3-(4-carbamoylphenoxy)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo(3,2,0)hept-2-ene-2-carboxylate
  • 4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(4-(aminocarbonyl)phenoxy)-6-(1-hydroxyethyl)-7-oxo-, (5r-(5alpha,6alpha(r*)))-
  • hre 664
  • hre-664
CAS Number(s)
  • 105275-74-9
InChIKey MVTIDDWEBUVRRW-XIDCRBKBSA-N
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