2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H11Cl3N2O5S — CID 70513608

IUPAC2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(O)CS[C@@H]12
InChIInChI=1S/C11H11Cl3N2O5S/c1-4(17)15-6-8(19)16-7(5(18)2-22-9(6)16)10(20)21-3-11(12,13)14/h6,9,18H,2-3H2,1H3,(H,15,17)/t6?,9-/m0/s1
InChIKeyUABNQYKMUBBTQE-HSOSERFQSA-N
MW389.64 g/mol
LogP1.09
Rot. Bonds3

About 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70513608) has the molecular formula C11H11Cl3N2O5S and a molecular weight of 389.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70513608
Molecular FormulaC11H11Cl3N2O5S
Molecular Weight389.64 g/mol
Exact Mass387.95
IUPAC Name2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(O)CS[C@@H]12
InChIInChI=1S/C11H11Cl3N2O5S/c1-4(17)15-6-8(19)16-7(5(18)2-22-9(6)16)10(20)21-3-11(12,13)14/h6,9,18H,2-3H2,1H3,(H,15,17)/t6?,9-/m0/s1
InChIKeyUABNQYKMUBBTQE-HSOSERFQSA-N
XLogP1.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54383317
methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54051435
tert-butyl (6S)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038297
tert-butyl (6R)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88819444
2,2,2-trichloroethyl (6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615274
2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70361194
2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150439226
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70634580
(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
tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54305250
(6R)-7-acetamido-3-methylsulfanylcarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88844697

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70513608) is 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(O)CS[C@@H]12.
What is the InChIKey of 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UABNQYKMUBBTQE-HSOSERFQSA-N. The full InChI is InChI=1S/C11H11Cl3N2O5S/c1-4(17)15-6-8(19)16-7(5(18)2-22-9(6)16)10(20)21-3-11(12,13)14/h6,9,18H,2-3H2,1H3,(H,15,17)/t6?,9-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 389.64 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70513608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).