2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H18BrCl3N2O4S — CID 57242492

About 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57242492) has the molecular formula C18H18BrCl3N2O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 57242492
• Molecular Formula: C18H18BrCl3N2O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 541.92
• IUPAC Name: 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(CBr)SC2C(C(C(N)=O)c3ccccc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C18H18BrCl3N2O4S/c1-17(7-19)12(16(27)28-8-18(20,21)22)24-14(26)11(15(24)29-17)10(13(23)25)9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3,(H2,23,25)
• InChIKey: BONKCVFPPIKTFH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57242492) is 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(CBr)SC2C(C(C(N)=O)c3ccccc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BONKCVFPPIKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrCl3N2O4S/c1-17(7-19)12(16(27)28-8-18(20,21)22)24-14(26)11(15(24)29-17)10(13(23)25)9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3,(H2,23,25).

What are the key properties of 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 544.68 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57242492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).