[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C18H19N3O7 — CID 7355805

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H19N3O7/c1-11(2)9-19-18(24)20-16(22)10-27-17(23)15-8-7-14(28-15)12-3-5-13(6-4-12)21(25)26/h3-8,11H,9-10H2,1-2H3,(H2,19,20,22,24)
InChIKeyLTJQUIPUKXDHNQ-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.49
Rot. Bonds7

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355805) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355805
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H19N3O7/c1-11(2)9-19-18(24)20-16(22)10-27-17(23)15-8-7-14(28-15)12-3-5-13(6-4-12)21(25)26/h3-8,11H,9-10H2,1-2H3,(H2,19,20,22,24)
InChIKeyLTJQUIPUKXDHNQ-UHFFFAOYSA-N
XLogP2.49
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.49
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-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 41388905
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355805) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is LTJQUIPUKXDHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-11(2)9-19-18(24)20-16(22)10-27-17(23)15-8-7-14(28-15)12-3-5-13(6-4-12)21(25)26/h3-8,11H,9-10H2,1-2H3,(H2,19,20,22,24).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).