Cas no 117516-80-0 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI))

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI) structure
117516-80-0 structure
Product Name:4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI)
CAS No:117516-80-0
MF:C14H21N3O4S
MW:327.399242162704
CID:180791
PubChem ID:195215
Update Time:2025-04-19

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI)
    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9C
    • N-pyrrolylpenicillin
    • (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(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
    • 6-{[1-Hydroxy-2-(pyrrolidin-1-yl)ethylidene]amino}-3,3-dimethyl-7-oxo-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
    • DTXSID20922452
    • 117516-80-0
    • 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
    • InChI Key： CCWDECLVVCXCKS-JFGNBEQYSA-N
    • SMILES： S1C(C)(C)[C@H](C(=O)O)N2C([C@H]([C@@H]12)NC(CN1CCCC1)=O)=O

Computed Properties

  • Exact Mass: 327.125277
  • Monoisotopic Mass: 327.125277
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 4
  • Complexity: 518
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _1.3
  • Topological Polar Surface Area: 115

Experimental Properties

  • Density: 1.43
  • Boiling Point: 626.2°Cat760mmHg
  • Flash Point: 332.5°C
  • Refractive Index: 1.636

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI) Related Literature

117516-80-0 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-pyrrolidinylacetyl)amino]-, [2S-(2a,5a,6b)]- (9CI)) Related Products

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