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

C19H20Cl3IN2O6S — CID 70621502

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

1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70621502) has the molecular formula C19H20Cl3IN2O6S and a molecular weight of 637.71 g/mol. Its IUPAC name is 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 70621502
• Molecular Formula: C19H20Cl3IN2O6S
• Molecular Weight: 637.71 g/mol
• Exact Mass: 635.92
• IUPAC Name: 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: COC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OC(Cl)(Cl)CCl)C(C)(I)CS[C@@H]21
• InChI: InChI=1S/C19H20Cl3IN2O6S/c1-17(23)10-32-16-19(29-2,24-12(26)8-30-11-6-4-3-5-7-11)15(28)25(16)13(17)14(27)31-18(21,22)9-20/h3-7,13,16H,8-10H2,1-2H3,(H,24,26)/t13?,16-,17?,19?/m1/s1
• InChIKey: AOCVVDZUAPLJIW-DEJXEUFVSA-N
• XLogP: 2.92
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70621502) is 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

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

The canonical SMILES for 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is COC1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OC(Cl)(Cl)CCl)C(C)(I)CS[C@@H]21.

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

The InChIKey is AOCVVDZUAPLJIW-DEJXEUFVSA-N. The full InChI is InChI=1S/C19H20Cl3IN2O6S/c1-17(23)10-32-16-19(29-2,24-12(26)8-30-11-6-4-3-5-7-11)15(28)25(16)13(17)14(27)31-18(21,22)9-20/h3-7,13,16H,8-10H2,1-2H3,(H,24,26)/t13?,16-,17?,19?/m1/s1.

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

1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 637.71 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trichloroethyl (6R)-3-iodo-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70621502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).