ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate

C7H8Cl3NO4 — CID 12575227

IUPACethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO4/c1-2-15-5(13)3-4(12)11-6(14)7(8,9)10/h2-3H2,1H3,(H,11,12,14)
InChIKeyDLLFALLESHEGCI-UHFFFAOYSA-N
MW276.50 g/mol
LogP0.95
Rot. Bonds3

About ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate

ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate (PubChem CID 12575227) has the molecular formula C7H8Cl3NO4 and a molecular weight of 276.50 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate
PubChem CID12575227
Molecular FormulaC7H8Cl3NO4
Molecular Weight276.50 g/mol
Exact Mass274.95
IUPAC Nameethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO4/c1-2-15-5(13)3-4(12)11-6(14)7(8,9)10/h2-3H2,1H3,(H,11,12,14)
InChIKeyDLLFALLESHEGCI-UHFFFAOYSA-N
XLogP0.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.50
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
1-O-ethyl 4-O-methyl (E)-3-methyl-2-[(2,2,2-trichloroacetyl)amino]but-2-enedioate
CID 91976326
ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate
CID 155440095
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane
CID 160765452
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
CID 15937007
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate (CID 12575227) is ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate is CCOC(=O)CC(=O)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate?
The InChIKey is DLLFALLESHEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3NO4/c1-2-15-5(13)3-4(12)11-6(14)7(8,9)10/h2-3H2,1H3,(H,11,12,14).
What are the key properties of ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate?
ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate has a molecular weight of 276.50 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate is sourced from PubChem (CID 12575227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).