2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H12Cl6N2O4S — CID 54065441

IUPAC2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl6N2O4S/c1-9(2)11(19-7(22)12(16,17)18,8(23)24-4-10(13,14)15)20-5(21)3-6(20)25-9/h6H,3-4H2,1-2H3,(H,19,22)/t6-,11+/m1/s1
InChIKeyMCPPHDJOYDOIKZ-KBUNVGBDSA-N
MW493.02 g/mol
LogP3.17
Rot. Bonds3

About 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54065441) has the molecular formula C12H12Cl6N2O4S and a molecular weight of 493.02 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54065441
Molecular FormulaC12H12Cl6N2O4S
Molecular Weight493.02 g/mol
Exact Mass489.86
IUPAC Name2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl6N2O4S/c1-9(2)11(19-7(22)12(16,17)18,8(23)24-4-10(13,14)15)20-5(21)3-6(20)25-9/h6H,3-4H2,1-2H3,(H,19,22)/t6-,11+/m1/s1
InChIKeyMCPPHDJOYDOIKZ-KBUNVGBDSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54065441) is 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MCPPHDJOYDOIKZ-KBUNVGBDSA-N. The full InChI is InChI=1S/C12H12Cl6N2O4S/c1-9(2)11(19-7(22)12(16,17)18,8(23)24-4-10(13,14)15)20-5(21)3-6(20)25-9/h6H,3-4H2,1-2H3,(H,19,22)/t6-,11+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 493.02 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54065441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).