[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate

C11H13N3O7 — CID 2415701

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H13N3O7/c1-6(2)12-11(17)13-8(15)5-20-10(16)7-3-4-9(21-7)14(18)19/h3-4,6H,5H2,1-2H3,(H2,12,13,15,17)
InChIKeyUXYOSEOFTPBEPR-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.58
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2415701) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2415701
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H13N3O7/c1-6(2)12-11(17)13-8(15)5-20-10(16)7-3-4-9(21-7)14(18)19/h3-4,6H,5H2,1-2H3,(H2,12,13,15,17)
InChIKeyUXYOSEOFTPBEPR-UHFFFAOYSA-N
XLogP0.58
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.58
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-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[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-Furancarboxylic acid, 5-nitro-, propyl ester
CID 29906
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2350896
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4543344
Ethyl 3-hydroxy-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
CID 44522892
N-(6-methoxyhexyl)-5-nitrofuran-2-carboxamide
CID 137644317
[2-(Benzylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351995
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2369741
[2-(Cyclopentylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2395291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 2415701) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is UXYOSEOFTPBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-6(2)12-11(17)13-8(15)5-20-10(16)7-3-4-9(21-7)14(18)19/h3-4,6H,5H2,1-2H3,(H2,12,13,15,17).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 299.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2415701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).