diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate

C13H14Cl3NO6 — CID 108739417

IUPACdiethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(Cl)(Cl)Cl)c1C(=O)OCC
InChIInChI=1S/C13H14Cl3NO6/c1-4-21-10(18)7-6(3)23-9(8(7)11(19)22-5-2)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20)
InChIKeyMWHFLXMYUZLXTL-UHFFFAOYSA-N
MW386.62 g/mol
LogP3.25
Rot. Bonds5

About diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate (PubChem CID 108739417) has the molecular formula C13H14Cl3NO6 and a molecular weight of 386.62 g/mol. Its IUPAC name is diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
PubChem CID108739417
Molecular FormulaC13H14Cl3NO6
Molecular Weight386.62 g/mol
Exact Mass384.99
IUPAC Namediethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(Cl)(Cl)Cl)c1C(=O)OCC
InChIInChI=1S/C13H14Cl3NO6/c1-4-21-10(18)7-6(3)23-9(8(7)11(19)22-5-2)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20)
InChIKeyMWHFLXMYUZLXTL-UHFFFAOYSA-N
XLogP3.25
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
diethyl 2-methyl-5-(prop-2-enoxycarbonylamino)furan-3,4-dicarboxylate
CID 108739449
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 2-[(2,6-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762112
diethyl 2-(cyclohexylcarbamoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108782631
diethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108739440
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
diethyl 2-methyl-5-[(3-methylbenzoyl)amino]furan-3,4-dicarboxylate
CID 108739398
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739457
diethyl 2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]furan-3,4-dicarboxylate
CID 108762104
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate (CID 108739417) is diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(Cl)(Cl)Cl)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate?
The InChIKey is MWHFLXMYUZLXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO6/c1-4-21-10(18)7-6(3)23-9(8(7)11(19)22-5-2)17-12(20)13(14,15)16/h4-5H2,1-3H3,(H,17,20).
What are the key properties of diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate has a molecular weight of 386.62 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate is sourced from PubChem (CID 108739417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).