(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19Cl3N2O9S — CID 22793864

About (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22793864) has the molecular formula C21H19Cl3N2O9S and a molecular weight of 581.81 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22793864
• Molecular Formula: C21H19Cl3N2O9S
• Molecular Weight: 581.81 g/mol
• Exact Mass: 579.99
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](NC(=O)COc3ccccc3)(C(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1
• InChI: InChI=1S/C21H19Cl3N2O9S/c1-11(27)33-7-12-9-36-18-21(19(32)35-10-20(22,23)24,17(31)26(18)15(12)16(29)30)25-14(28)8-34-13-5-3-2-4-6-13/h2-6,18H,7-10H2,1H3,(H,25,28)(H,29,30)/t18-,21+/m1/s1
• InChIKey: IKXHWYOQWHWXKP-NQIIRXRSSA-N
• XLogP: 1.65
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.81
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22793864) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](NC(=O)COc3ccccc3)(C(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IKXHWYOQWHWXKP-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H19Cl3N2O9S/c1-11(27)33-7-12-9-36-18-21(19(32)35-10-20(22,23)24,17(31)26(18)15(12)16(29)30)25-14(28)8-34-13-5-3-2-4-6-13/h2-6,18H,7-10H2,1H3,(H,25,28)(H,29,30)/t18-,21+/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.81 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22793864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).