[2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21N3O6 — CID 4842250

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-2-14-3-7-17(8-4-14)23-12-15(11-20(23)26)21(27)30-13-19(25)22-16-5-9-18(10-6-16)24(28)29/h3-10,15H,2,11-13H2,1H3,(H,22,25)
InChIKeyYBPJCUKWTWRTLZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.69
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4842250) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4842250
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-2-14-3-7-17(8-4-14)23-12-15(11-20(23)26)21(27)30-13-19(25)22-16-5-9-18(10-6-16)24(28)29/h3-10,15H,2,11-13H2,1H3,(H,22,25)
InChIKeyYBPJCUKWTWRTLZ-UHFFFAOYSA-N
XLogP2.69
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.69
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'}

Analyze [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4842250) is [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YBPJCUKWTWRTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-2-14-3-7-17(8-4-14)23-12-15(11-20(23)26)21(27)30-13-19(25)22-16-5-9-18(10-6-16)24(28)29/h3-10,15H,2,11-13H2,1H3,(H,22,25).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4842250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).