(2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Pyrrolidinylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C14H21N3O4S
IUPAC Name (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-pyrrolidin-1-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 327.399 g·mol−1
Heat of Formation -608.0 ± 16.7 kJ·mol−1
Dipole Moment 6.62 ± 1.08 D
Volume 380.47 Å 3
Surface Area 329.1 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-(2-pyrrolidin-1-ylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-1-pyrrolidinylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-pyrrolidin-1-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[(2-pyrrolidin-1-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-1-azabicyclo(3.2.0)heptane-3,3-dimethyl-6-amino-7-oxo-n(2-(1h-pyrrolyl)acetyl)-2-carboxylic acid
CAS Number(s)
  • 117516-80-0
InChIKey CCWDECLVVCXCKS-JFGNBEQYSA-N
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