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

C10H12Cl3NO3S — CID 70431117

IUPAC1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C10H12Cl3NO3S/c1-9(2)7(8(16)17-10(12,13)4-11)14-5(15)3-6(14)18-9/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyVBDJUIUUSPUNGY-RQJHMYQMSA-N
MW332.64 g/mol
LogP2.35
Rot. Bonds3

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

1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70431117) has the molecular formula C10H12Cl3NO3S and a molecular weight of 332.64 g/mol. Its IUPAC name is 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70431117
Molecular FormulaC10H12Cl3NO3S
Molecular Weight332.64 g/mol
Exact Mass330.96
IUPAC Name1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C10H12Cl3NO3S/c1-9(2)7(8(16)17-10(12,13)4-11)14-5(15)3-6(14)18-9/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyVBDJUIUUSPUNGY-RQJHMYQMSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 52.35
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 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70431117) is 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(Cl)(Cl)CCl.
What is the InChIKey of 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VBDJUIUUSPUNGY-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12Cl3NO3S/c1-9(2)7(8(16)17-10(12,13)4-11)14-5(15)3-6(14)18-9/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 332.64 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70431117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).