2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C20H21Cl3N2O6S — CID 70360865

About 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70360865) has the molecular formula C20H21Cl3N2O6S and a molecular weight of 523.82 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70360865
• Molecular Formula: C20H21Cl3N2O6S
• Molecular Weight: 523.82 g/mol
• Exact Mass: 522.02
• IUPAC Name: 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)OC(C(=O)NC1C(=O)N2CC(C)(C(=O)OCC(Cl)(Cl)Cl)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C20H21Cl3N2O6S/c1-11(26)31-14(12-6-4-3-5-7-12)15(27)24-13-16(28)25-8-19(2,10-32-17(13)25)18(29)30-9-20(21,22)23/h3-7,13-14,17H,8-10H2,1-2H3,(H,24,27)/t13?,14?,17-,19?/m1/s1
• InChIKey: UGSBCXRCTLXQHT-GGZDVPIDSA-N
• XLogP: 2.61
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.82
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70360865) is 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)OC(C(=O)NC1C(=O)N2CC(C)(C(=O)OCC(Cl)(Cl)Cl)CS[C@H]12)c1ccccc1.

What is the InChIKey of 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is UGSBCXRCTLXQHT-GGZDVPIDSA-N. The full InChI is InChI=1S/C20H21Cl3N2O6S/c1-11(26)31-14(12-6-4-3-5-7-12)15(27)24-13-16(28)25-8-19(2,10-32-17(13)25)18(29)30-9-20(21,22)23/h3-7,13-14,17H,8-10H2,1-2H3,(H,24,27)/t13?,14?,17-,19?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 523.82 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70360865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).