2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H19Cl3N4O6S — CID 135778761

About 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 135778761) has the molecular formula C21H19Cl3N4O6S and a molecular weight of 561.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 135778761
• Molecular Formula: C21H19Cl3N4O6S
• Molecular Weight: 561.83 g/mol
• Exact Mass: 560.01
• IUPAC Name: 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S[C@@H]1CC(=O)C=[N+]=[N-]
• InChI: InChI=1S/C21H19Cl3N4O6S/c1-11-14(7-12(29)8-26-25)35-19-16(27-15(30)9-33-13-5-3-2-4-6-13)18(31)28(19)17(11)20(32)34-10-21(22,23)24/h2-6,8,14,16,19H,7,9-10H2,1H3,(H,27,30)/t14-,16-,19-/m1/s1
• InChIKey: QBQZQLGKABSMJA-IDHHARJASA-N
• XLogP: 2.28
• TPSA: 138.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.83
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 135778761) is 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S[C@@H]1CC(=O)C=[N+]=[N-].

What is the InChIKey of 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QBQZQLGKABSMJA-IDHHARJASA-N. The full InChI is InChI=1S/C21H19Cl3N4O6S/c1-11-14(7-12(29)8-26-25)35-19-16(27-15(30)9-33-13-5-3-2-4-6-13)18(31)28(19)17(11)20(32)34-10-21(22,23)24/h2-6,8,14,16,19H,7,9-10H2,1H3,(H,27,30)/t14-,16-,19-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 561.83 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 135778761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).