(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58857154) has the molecular formula C19H16Cl3N3O7S and a molecular weight of 536.78 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	58857154
Molecular Formula	C19H16Cl3N3O7S
Molecular Weight	536.78 g/mol
Exact Mass	534.98
IUPAC Name	(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC(=O)C(Cl)(Cl)Cl)CS[C@H]12
InChI	InChI=1S/C19H16Cl3N3O7S/c20-19(21,22)17(30)24-18(31)32-7-10-8-33-15-12(14(27)25(15)13(10)16(28)29)23-11(26)6-9-4-2-1-3-5-9/h1-5,12,15H,6-8H2,(H,23,26)(H,28,29)(H,24,30,31)/t12-,15-/m1/s1
InChIKey	JEQOCPOJDCYBBH-IUODEOHRSA-N
XLogP	1.59
TPSA	142.11 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58857154) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC(=O)C(Cl)(Cl)Cl)CS[C@H]12.

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

The InChIKey is JEQOCPOJDCYBBH-IUODEOHRSA-N. The full InChI is InChI=1S/C19H16Cl3N3O7S/c20-19(21,22)17(30)24-18(31)32-7-10-8-33-15-12(14(27)25(15)13(10)16(28)29)23-11(26)6-9-4-2-1-3-5-9/h1-5,12,15H,6-8H2,(H,23,26)(H,28,29)(H,24,30,31)/t12-,15-/m1/s1.

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

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.78 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58857154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).