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

C10H11Cl4NO3S — CID 70586353

IUPAC2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl4NO3S/c1-9(2)5(8(17)18-3-10(12,13)14)15-6(16)4(11)7(15)19-9/h4-5,7H,3H2,1-2H3/t4-,5-,7+/m0/s1
InChIKeyIREPXHVKWRYDCI-KZLJYQGOSA-N
MW367.08 g/mol
LogP2.57
Rot. Bonds2

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

2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70586353) has the molecular formula C10H11Cl4NO3S and a molecular weight of 367.08 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70586353
Molecular FormulaC10H11Cl4NO3S
Molecular Weight367.08 g/mol
Exact Mass364.92
IUPAC Name2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl4NO3S/c1-9(2)5(8(17)18-3-10(12,13)14)15-6(16)4(11)7(15)19-9/h4-5,7H,3H2,1-2H3/t4-,5-,7+/m0/s1
InChIKeyIREPXHVKWRYDCI-KZLJYQGOSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70586353) is 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IREPXHVKWRYDCI-KZLJYQGOSA-N. The full InChI is InChI=1S/C10H11Cl4NO3S/c1-9(2)5(8(17)18-3-10(12,13)14)15-6(16)4(11)7(15)19-9/h4-5,7H,3H2,1-2H3/t4-,5-,7+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 367.08 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70586353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).