[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C21H21N3O6 — CID 9171775

IUPAC[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H21N3O6/c1-2-14-6-3-4-9-18(14)22-19(25)13-30-21(27)15-10-20(26)23(12-15)16-7-5-8-17(11-16)24(28)29/h3-9,11,15H,2,10,12-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyRSYYNJLHZXQKSV-HNNXBMFYSA-N
MW411.41 g/mol
LogP2.69
Rot. Bonds7

About [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9171775) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9171775
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H21N3O6/c1-2-14-6-3-4-9-18(14)22-19(25)13-30-21(27)15-10-20(26)23(12-15)16-7-5-8-17(11-16)24(28)29/h3-9,11,15H,2,10,12-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyRSYYNJLHZXQKSV-HNNXBMFYSA-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'}

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411257
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557320
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411463
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9171775) is [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RSYYNJLHZXQKSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-2-14-6-3-4-9-18(14)22-19(25)13-30-21(27)15-10-20(26)23(12-15)16-7-5-8-17(11-16)24(28)29/h3-9,11,15H,2,10,12-13H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-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-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9171775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).