[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate

C10H8F3N3O7 — CID 26726765

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H8F3N3O7/c11-10(12,13)4-14-9(19)15-6(17)3-22-8(18)5-1-2-7(23-5)16(20)21/h1-2H,3-4H2,(H2,14,15,17,19)
InChIKeyIBESPHUJJIAMNK-UHFFFAOYSA-N
MW339.18 g/mol
LogP0.73
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 26726765) has the molecular formula C10H8F3N3O7 and a molecular weight of 339.18 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID26726765
Molecular FormulaC10H8F3N3O7
Molecular Weight339.18 g/mol
Exact Mass339.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H8F3N3O7/c11-10(12,13)4-14-9(19)15-6(17)3-22-8(18)5-1-2-7(23-5)16(20)21/h1-2H,3-4H2,(H2,14,15,17,19)
InChIKeyIBESPHUJJIAMNK-UHFFFAOYSA-N
XLogP0.73
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2350896
[2-(Benzylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351995
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2364212
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2369741
[2-(Cyclopentylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2395291
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2084008
{[(Oxolan-2-yl)methyl]carbamoyl}methyl 5-nitrofuran-2-carboxylate
CID 4341549
ethyl 4-methyl-6-[(5-nitrofuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25162771
2-[(2-Methylbutan-2-yl)amino]-2-oxoethyl 5-nitrofuran-2-carboxylate
CID 40667838

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 26726765) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is IBESPHUJJIAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O7/c11-10(12,13)4-14-9(19)15-6(17)3-22-8(18)5-1-2-7(23-5)16(20)21/h1-2H,3-4H2,(H2,14,15,17,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 339.18 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 26726765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).