(2S,5R)-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C8H11NO3S
IUPAC Name (2s,5r)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 201.243 g·mol−1
Heat of Formation -465.5 ± 16.7 kJ·mol−1
Dipole Moment 2.11 ± 1.08 D
Volume 227.47 Å 3
Surface Area 203.35 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 2.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r)-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • 2,2-dimethylpenam-3alpha-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2s-cis)-
  • penicillanic acid
CAS Number(s)
  • 87-53-6
InChIKey RBKMMJSQKNKNEV-RITPCOANSA-N
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