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

C22H23N3O8 — CID 46793958

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])CC2=O)cc1
InChIInChI=1S/C22H23N3O8/c1-3-32-16-6-4-15(5-7-16)24-12-14(10-21(24)27)22(28)33-13-20(26)23-18-9-8-17(31-2)11-19(18)25(29)30/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,23,26)
InChIKeyGHJJTTMWPKXPHL-UHFFFAOYSA-N
MW457.44 g/mol
LogP2.54
Rot. Bonds9

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 46793958) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID46793958
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])CC2=O)cc1
InChIInChI=1S/C22H23N3O8/c1-3-32-16-6-4-15(5-7-16)24-12-14(10-21(24)27)22(28)33-13-20(26)23-18-9-8-17(31-2)11-19(18)25(29)30/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,23,26)
InChIKeyGHJJTTMWPKXPHL-UHFFFAOYSA-N
XLogP2.54
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312387
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 46793958) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])CC2=O)cc1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GHJJTTMWPKXPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-3-32-16-6-4-15(5-7-16)24-12-14(10-21(24)27)22(28)33-13-20(26)23-18-9-8-17(31-2)11-19(18)25(29)30/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,23,26).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 46793958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).