(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70623520) has the molecular formula C21H21Cl3N2O8S and a molecular weight of 567.83 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	70623520
Molecular Formula	C21H21Cl3N2O8S
Molecular Weight	567.83 g/mol
Exact Mass	566.01
IUPAC Name	(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	COc1ccc(COC(=O)C2=C(COC(C)=O)CS[C@@H]3[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N23)cc1
InChI	InChI=1S/C21H21Cl3N2O8S/c1-11(27)32-8-13-9-35-18-15(25-20(30)34-10-21(22,23)24)17(28)26(18)16(13)19(29)33-7-12-3-5-14(31-2)6-4-12/h3-6,15,18H,7-10H2,1-2H3,(H,25,30)/t15-,18-/m1/s1
InChIKey	LBHJUWAJHDTLBE-CRAIPNDOSA-N
XLogP	2.94
TPSA	120.47 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.83
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70623520) is (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(COC(C)=O)CS[C@@H]3[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LBHJUWAJHDTLBE-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H21Cl3N2O8S/c1-11(27)32-8-13-9-35-18-15(25-20(30)34-10-21(22,23)24)17(28)26(18)16(13)19(29)33-7-12-3-5-14(31-2)6-4-12/h3-6,15,18H,7-10H2,1-2H3,(H,25,30)/t15-,18-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 567.83 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70623520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).