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

C12H15Cl3N2O4S — CID 88753385

IUPAC2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC1(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C12H15Cl3N2O4S/c1-6(18)16-12(9(20)21-5-11(13,14)15)10(2,3)22-8-4-7(19)17(8)12/h8H,4-5H2,1-3H3,(H,16,18)/t8-,12?/m1/s1
InChIKeyACMWYCUPPKXWLI-SZSXPDSJSA-N
MW389.69 g/mol
LogP1.82
Rot. Bonds3

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

2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88753385) has the molecular formula C12H15Cl3N2O4S and a molecular weight of 389.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88753385
Molecular FormulaC12H15Cl3N2O4S
Molecular Weight389.69 g/mol
Exact Mass387.98
IUPAC Name2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC1(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C12H15Cl3N2O4S/c1-6(18)16-12(9(20)21-5-11(13,14)15)10(2,3)22-8-4-7(19)17(8)12/h8H,4-5H2,1-3H3,(H,16,18)/t8-,12?/m1/s1
InChIKeyACMWYCUPPKXWLI-SZSXPDSJSA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.69
LogP ≤ 51.82
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 (5R)-2-acetamido-3,3-dimethyl-7-oxo-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 (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88753385) is 2,2,2-trichloroethyl (5R)-2-acetamido-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 (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NC1(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of 2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ACMWYCUPPKXWLI-SZSXPDSJSA-N. The full InChI is InChI=1S/C12H15Cl3N2O4S/c1-6(18)16-12(9(20)21-5-11(13,14)15)10(2,3)22-8-4-7(19)17(8)12/h8H,4-5H2,1-3H3,(H,16,18)/t8-,12?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 389.69 g/mol, XLogP of 1.82, 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 (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88753385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).