(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
[CAS# 117516-80-0]

Identification

• 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
• Synonyms: (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)-7-Keto-3,3-Dimethyl-6-[(2-Pyrrolidin-1-Ylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-(2-Pyrrolidin-1-Ylethanoylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₄H₂₁N₃O₄S
• Molecular Weight: 327.40
• CAS Registry Number: 117516-80-0
• SMILES: [C@H]1(N2[C@H](SC1(C)C)[C@@H](C2=O)NC(=O)CN3CCCC3)C(=O)O
• InChI: 1S/C14H21N3O4S/c1-14(2)10(13(20)21)17-11(19)9(12(17)22-14)15-8(18)7-16-5-3-4-6-16/h9-10,12H,3-7H2,1-2H3,(H,15,18)(H,20,21)/t9-,10+,12-/m1/s1
• InChIKey: CCWDECLVVCXCKS-JFGNBEQYSA-N

Properties

• Density: 1.433g/cm³ (Cal.)
• Boiling point: 626.21°C at 760 mmHg (Cal.)
• Flash point: 332.52°C (Cal.)