2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H12Cl6N2O4S — CID 57064438

IUPAC2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl6N2O4S/c1-10(2)5(8(22)24-3-11(13,14)15)20-6(21)4(7(20)25-10)19-9(23)12(16,17)18/h4-5,7H,3H2,1-2H3,(H,19,23)/t4-,5+,7-/m1/s1
InChIKeyDCKNSEZHMZSGNV-JCGDXUMPSA-N
MW493.02 g/mol
LogP2.82
Rot. Bonds3

About 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57064438) has the molecular formula C12H12Cl6N2O4S and a molecular weight of 493.02 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID57064438
Molecular FormulaC12H12Cl6N2O4S
Molecular Weight493.02 g/mol
Exact Mass489.86
IUPAC Name2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl6N2O4S/c1-10(2)5(8(22)24-3-11(13,14)15)20-6(21)4(7(20)25-10)19-9(23)12(16,17)18/h4-5,7H,3H2,1-2H3,(H,19,23)/t4-,5+,7-/m1/s1
InChIKeyDCKNSEZHMZSGNV-JCGDXUMPSA-N
XLogP2.82
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 ≤ 52.82
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,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(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,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57064438) is 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(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,6R)-3,3-dimethyl-7-oxo-6-[(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,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DCKNSEZHMZSGNV-JCGDXUMPSA-N. The full InChI is InChI=1S/C12H12Cl6N2O4S/c1-10(2)5(8(22)24-3-11(13,14)15)20-6(21)4(7(20)25-10)19-9(23)12(16,17)18/h4-5,7H,3H2,1-2H3,(H,19,23)/t4-,5+,7-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(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 2.82, 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,6R)-3,3-dimethyl-7-oxo-6-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57064438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).