1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C15H19Cl3N2O5S — CID 67821488

About 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 67821488) has the molecular formula C15H19Cl3N2O5S and a molecular weight of 445.75 g/mol. Its IUPAC name is 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 67821488
• Molecular Formula: C15H19Cl3N2O5S
• Molecular Weight: 445.75 g/mol
• Exact Mass: 444.01
• IUPAC Name: 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS[C@@H]2[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1C(=O)OC(Cl)(Cl)CCl
• InChI: InChI=1S/C15H19Cl3N2O5S/c1-7-5-26-11-8(19-13(23)25-14(2,3)4)10(21)20(11)9(7)12(22)24-15(17,18)6-16/h8-9,11H,1,5-6H2,2-4H3,(H,19,23)/t8-,9?,11-/m1/s1
• InChIKey: ZUMIDWCGONDHMQ-RFSSFMFUSA-N
• XLogP: 2.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.75
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 67821488) is 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS[C@@H]2[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1C(=O)OC(Cl)(Cl)CCl.

What is the InChIKey of 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is ZUMIDWCGONDHMQ-RFSSFMFUSA-N. The full InChI is InChI=1S/C15H19Cl3N2O5S/c1-7-5-26-11-8(19-13(23)25-14(2,3)4)10(21)20(11)9(7)12(22)24-15(17,18)6-16/h8-9,11H,1,5-6H2,2-4H3,(H,19,23)/t8-,9?,11-/m1/s1.

What are the key properties of 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 445.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trichloroethyl (6R,7R)-3-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 67821488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).