(4R,5R,6R)-3-(5-Chloro-2-Oxo-1,3-Benzoxazol-3(2H)-Yl)-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C17H15ClN2O6
IUPAC Name (4r,5r,6r)-3-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 378.764 g·mol−1
Heat of Formation -733.5 ± 16.7 kJ·mol−1
Dipole Moment 4.73 ± 1.08 D
Volume 400.83 Å 3
Surface Area 331.21 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5r,6r)-3-(5-chloro-2-keto-1,3-benzoxazol-3-yl)-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5r,6r)-3-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(5-chloro-2-oxo-3(2h)-benzoxazolyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4r-(4alpha,5beta,6beta(r*)))-
  • 1-hcobcc
  • 6-(1-hydroxyethyl)-2-(5-chloro-2-oxobenzoxazolin-3-yl)-1-methyl-1-carbapen-2-em-3-carboxylic acid
CAS Number(s)
  • 125412-71-7
InChIKey OVMOMRDXSDRZKI-QBDJTPIZSA-N
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