1-{[(6R,7S)-3-(Acetoxymethyl)-7-Methoxy-5,5-Dioxido-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-2-Yl]Carbonyl}-L-Proline

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Properties Simple | Detailed

Formula C16H20N2O9S
IUPAC Name (2s)-1-[(6r,7s)-3-(acetoxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
Molecular Mass 416.403 g·mol−1
Heat of Formation -1397.1 ± 16.7 kJ·mol−1
Dipole Moment 6.22 ± 1.08 D
Volume 448.81 Å 3
Surface Area 361.07 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(6r,7s)-3-(acetoxymethyl)-5,5,8-triketo-7-methoxy-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]proline
  • (2s)-1-[(6r,7s)-3-(acetoxymethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[(6r,7s)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[[(6r,7s)-3-(acetoxymethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-oxomethyl]-2-pyrrolidinecarboxylic acid
  • (2s)-1-[[(6r,7s)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl]pyrrolidine-2-carboxylic acid
  • (6r-cis)-1-((3-((acetyloxy)methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-yl)carbonyl)-l-proline s,s-dioxide
  • 3-acetoxymethyl-7-methoxy-1-aza-5-thia-8-oxo-bicyclo(4.2.0)oct-2-ene-2-carboxypyrrolidine carboxamide
  • l 658,758
  • l 658758
  • l-658,758
  • l-658758
  • l-proline, 1-((3-((acetyloxy)methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-yl)carbonyl)-, s,s-dioxide, (6r-cis)-
CAS Number(s)
  • 116507-04-1
InChIKey SMZXYXKZTNLAKY-ITDIGPHOSA-N
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