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

C10H11Cl3N2O3S — CID 70464284

IUPAC2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESCC1S[C@@H]2C(N)C(=O)N2C=C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3N2O3S/c1-4-5(9(17)18-3-10(11,12)13)2-15-7(16)6(14)8(15)19-4/h2,4,6,8H,3,14H2,1H3/t4?,6?,8-/m1/s1
InChIKeyOUAGMOPBTMSUQK-FNEPJRLNSA-N
MW345.64 g/mol
LogP1.41
Rot. Bonds2

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

2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 70464284) has the molecular formula C10H11Cl3N2O3S and a molecular weight of 345.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID70464284
Molecular FormulaC10H11Cl3N2O3S
Molecular Weight345.64 g/mol
Exact Mass343.96
IUPAC Name2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESCC1S[C@@H]2C(N)C(=O)N2C=C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3N2O3S/c1-4-5(9(17)18-3-10(11,12)13)2-15-7(16)6(14)8(15)19-4/h2,4,6,8H,3,14H2,1H3/t4?,6?,8-/m1/s1
InChIKeyOUAGMOPBTMSUQK-FNEPJRLNSA-N
XLogP1.41
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.64
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 70464284) is 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is CC1S[C@@H]2C(N)C(=O)N2C=C1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is OUAGMOPBTMSUQK-FNEPJRLNSA-N. The full InChI is InChI=1S/C10H11Cl3N2O3S/c1-4-5(9(17)18-3-10(11,12)13)2-15-7(16)6(14)8(15)19-4/h2,4,6,8H,3,14H2,1H3/t4?,6?,8-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 345.64 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6R)-7-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 70464284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).