[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C12H16N2O6 — CID 40667838

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N2O6/c1-4-12(2,3)13-9(15)7-19-11(16)8-5-6-10(20-8)14(17)18/h5-6H,4,7H2,1-3H3,(H,13,15)
InChIKeyWLLRQOVJXSUINN-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.65
Rot. Bonds6

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 40667838) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID40667838
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N2O6/c1-4-12(2,3)13-9(15)7-19-11(16)8-5-6-10(20-8)14(17)18/h5-6H,4,7H2,1-3H3,(H,13,15)
InChIKeyWLLRQOVJXSUINN-UHFFFAOYSA-N
XLogP1.65
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Methyl 5-nitro-2-furoate
CID 94882
Ethyl 5-nitro-2-furoate
CID 70341
[2-Oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2099057
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2380164
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387351
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
5-Nitrofurfuryl acetate
CID 79412
2-Furancarboxylic acid, 5-nitro-, propyl ester
CID 29906
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2428699

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 40667838) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is CCC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is WLLRQOVJXSUINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-4-12(2,3)13-9(15)7-19-11(16)8-5-6-10(20-8)14(17)18/h5-6H,4,7H2,1-3H3,(H,13,15).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 40667838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).