[2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C20H19N3O6 — CID 5010689

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O6/c24-18(21-16-7-4-8-17(10-16)23(27)28)13-29-20(26)15-9-19(25)22(12-15)11-14-5-2-1-3-6-14/h1-8,10,15H,9,11-13H2,(H,21,24)
InChIKeyWYZQXICZCLYJJF-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.13
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 5010689) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID5010689
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O6/c24-18(21-16-7-4-8-17(10-16)23(27)28)13-29-20(26)15-9-19(25)22(12-15)11-14-5-2-1-3-6-14/h1-8,10,15H,9,11-13H2,(H,21,24)
InChIKeyWYZQXICZCLYJJF-UHFFFAOYSA-N
XLogP2.13
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.13
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

[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3606911
2-[(2-Ethylphenyl)amino]-2-oxoethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3240934
[2-(2-Fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3648300
[2-(4-Nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 3914702
[2-(2-Fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3936920
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 4271244
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24979181
[2-(4-Cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4782002
1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4884316
[2-(2-Bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5106141
[1-(3-Cyanoanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24818343
[1-(2-Nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24979936

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 5010689) is [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WYZQXICZCLYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-18(21-16-7-4-8-17(10-16)23(27)28)13-29-20(26)15-9-19(25)22(12-15)11-14-5-2-1-3-6-14/h1-8,10,15H,9,11-13H2,(H,21,24).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 5010689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).