[(2,2-Dimethylpropanoyl)Oxy]Methyl (4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-3-{[(3R)-5-Oxo-3-Pyrrolidinyl]Sulfanyl}-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C20H28N2O7S
IUPAC Name 2,2-dimethylpropanoyloxymethyl (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3r)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular Mass 440.511 g·mol−1
Heat of Formation -1175.1 ± 16.7 kJ·mol−1
Dipole Moment 6.54 ± 1.08 D
Volume 520.73 Å 3
Surface Area 402.92 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.00 ± eV
Point Group Symmetry C1
Synonyms
  • ( )-(pivaloyloxymethyl(4r,5s,6s)-6-((r)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((r)-5-oxopyrrolidin-3-yl)thio)- 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate
  • (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[[(3r)-5-oxo-3-pyrrolidinyl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy)methyl ester
  • (4r,5s,6s)-6-(1-hydroxyethyl)-7-keto-3-[[(3r)-5-ketopyrrolidin-3-yl]thio]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid pivaloyloxymethyl ester
  • 2,2-dimethylpropanoyloxymethyl (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(3r)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • cs-834
  • tacapenem pivoxil
CAS Number(s)
  • 157542-49-9
InChIKey ZNOVVAJWYUBFMI-JIFFNSBPSA-N
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