(6R,7R)-3-Methyl-8-Oxo-7-[(Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H16N2O4S
IUPAC Name (6r,7r)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 332.374 g·mol−1
Heat of Formation -454.7 ± 16.7 kJ·mol−1
Dipole Moment 5.44 ± 1.08 D
Volume 379.58 Å 3
Surface Area 318.38 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-methyl-8-oxo-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-methyl-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-8-keto-3-methyl-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r-trans)-3-methyl-8-oxo-7-(phenylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-((phenylacetyl)amino)-, (6r-trans)-
  • bb_nc-1401
  • phenylacetyl 7-aminodesacetoxycephalosporanic acid
CAS Number(s)
  • 34708-38-8
  • 27255-72-7
InChIKey CIPQGGYPCPIDBB-IUODEOHRSA-N
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