1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate

C12H12Cl6N2O4 — CID 88831428

IUPAC1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate
SMILESC=C(C)C(C(=O)OC(Cl)C(Cl)Cl)N1CC(NC(=O)C(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C12H12Cl6N2O4/c1-4(2)6(10(22)24-8(15)7(13)14)20-3-5(9(20)21)19-11(23)12(16,17)18/h5-8H,1,3H2,2H3,(H,19,23)
InChIKeyJXJMIEMNCKSKND-UHFFFAOYSA-N
MW460.96 g/mol
LogP2.54
Rot. Bonds6

About 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate

1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate (PubChem CID 88831428) has the molecular formula C12H12Cl6N2O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate.

Molecular Properties

Compound Name1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate
PubChem CID88831428
Molecular FormulaC12H12Cl6N2O4
Molecular Weight460.96 g/mol
Exact Mass457.89
IUPAC Name1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate
SMILESC=C(C)C(C(=O)OC(Cl)C(Cl)Cl)N1CC(NC(=O)C(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C12H12Cl6N2O4/c1-4(2)6(10(22)24-8(15)7(13)14)20-3-5(9(20)21)19-11(23)12(16,17)18/h5-8H,1,3H2,2H3,(H,19,23)
InChIKeyJXJMIEMNCKSKND-UHFFFAOYSA-N
XLogP2.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate?
The IUPAC name of 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate (CID 88831428) is 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate.
What is the SMILES notation for 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate?
The canonical SMILES for 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate is C=C(C)C(C(=O)OC(Cl)C(Cl)Cl)N1CC(NC(=O)C(Cl)(Cl)Cl)C1=O.
What is the InChIKey of 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate?
The InChIKey is JXJMIEMNCKSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl6N2O4/c1-4(2)6(10(22)24-8(15)7(13)14)20-3-5(9(20)21)19-11(23)12(16,17)18/h5-8H,1,3H2,2H3,(H,19,23).
What are the key properties of 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate?
1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate has a molecular weight of 460.96 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate is sourced from PubChem (CID 88831428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).