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

C12H14Cl3IN2O4S — CID 88781819

IUPAC2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-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)CI
InChIInChI=1S/C12H14Cl3IN2O4S/c1-6(19)17-12(9(21)22-5-11(13,14)15)10(2,4-16)23-8-3-7(20)18(8)12/h8H,3-5H2,1-2H3,(H,17,19)/t8-,10?,12?/m1/s1
InChIKeyJCUSOVHKGGIJIO-DUACVJHASA-N
MW515.58 g/mol
LogP2.23
Rot. Bonds4

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

2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88781819) has the molecular formula C12H14Cl3IN2O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88781819
Molecular FormulaC12H14Cl3IN2O4S
Molecular Weight515.58 g/mol
Exact Mass513.88
IUPAC Name2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-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)CI
InChIInChI=1S/C12H14Cl3IN2O4S/c1-6(19)17-12(9(21)22-5-11(13,14)15)10(2,4-16)23-8-3-7(20)18(8)12/h8H,3-5H2,1-2H3,(H,17,19)/t8-,10?,12?/m1/s1
InChIKeyJCUSOVHKGGIJIO-DUACVJHASA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88781819) is 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-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-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-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)CI.
What is the InChIKey of 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JCUSOVHKGGIJIO-DUACVJHASA-N. The full InChI is InChI=1S/C12H14Cl3IN2O4S/c1-6(19)17-12(9(21)22-5-11(13,14)15)10(2,4-16)23-8-3-7(20)18(8)12/h8H,3-5H2,1-2H3,(H,17,19)/t8-,10?,12?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 515.58 g/mol, XLogP of 2.23, 4 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-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88781819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).