1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate

C10H12Cl3NO5 — CID 91976326

IUPAC1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate
SMILESCCOC(=O)/C(NC(=O)C(Cl)(Cl)Cl)=C(/C)C(=O)OC
InChIInChI=1S/C10H12Cl3NO5/c1-4-19-8(16)6(5(2)7(15)18-3)14-9(17)10(11,12)13/h4H2,1-3H3,(H,14,17)/b6-5+
InChIKeyIEQXBZRJSJIJFI-AATRIKPKSA-N
MW332.57 g/mol
LogP1.48
Rot. Bonds4

About 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate

1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate (PubChem CID 91976326) has the molecular formula C10H12Cl3NO5 and a molecular weight of 332.57 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate
PubChem CID91976326
Molecular FormulaC10H12Cl3NO5
Molecular Weight332.57 g/mol
Exact Mass330.98
IUPAC Name1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate
SMILESCCOC(=O)/C(NC(=O)C(Cl)(Cl)Cl)=C(/C)C(=O)OC
InChIInChI=1S/C10H12Cl3NO5/c1-4-19-8(16)6(5(2)7(15)18-3)14-9(17)10(11,12)13/h4H2,1-3H3,(H,14,17)/b6-5+
InChIKeyIEQXBZRJSJIJFI-AATRIKPKSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate
CID 12575227
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
CID 159370772
CID 159370772
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
CID 159689459
CID 159689459
diethyl oxalate;ethyl acetate
CID 160900883

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate (CID 91976326) is 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate is CCOC(=O)/C(NC(=O)C(Cl)(Cl)Cl)=C(/C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate?
The InChIKey is IEQXBZRJSJIJFI-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12Cl3NO5/c1-4-19-8(16)6(5(2)7(15)18-3)14-9(17)10(11,12)13/h4H2,1-3H3,(H,14,17)/b6-5+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate?
1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate has a molecular weight of 332.57 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate is sourced from PubChem (CID 91976326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).