[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C22H21Cl2N3O6 — CID 124579358

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C22H21Cl2N3O6/c1-2-32-16-6-4-15(5-7-16)25-19(28)12-33-22(31)13-9-20(29)27(11-13)26-21(30)17-8-3-14(23)10-18(17)24/h3-8,10,13H,2,9,11-12H2,1H3,(H,25,28)(H,26,30)/t13-/m0/s1
InChIKeyRFUJZWYJGIWBNT-ZDUSSCGKSA-N
MW494.33 g/mol
LogP3.07
Rot. Bonds8

About [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579358) has the molecular formula C22H21Cl2N3O6 and a molecular weight of 494.33 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID124579358
Molecular FormulaC22H21Cl2N3O6
Molecular Weight494.33 g/mol
Exact Mass493.08
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C22H21Cl2N3O6/c1-2-32-16-6-4-15(5-7-16)25-19(28)12-33-22(31)13-9-20(29)27(11-13)26-21(30)17-8-3-14(23)10-18(17)24/h3-8,10,13H,2,9,11-12H2,1H3,(H,25,28)(H,26,30)/t13-/m0/s1
InChIKeyRFUJZWYJGIWBNT-ZDUSSCGKSA-N
XLogP3.07
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580586
[2-(2,6-diethylanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579787
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579234
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878026
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166677
(2-anilino-2-oxoethyl) (3R)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9168892
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878032
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580369

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579358) is [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RFUJZWYJGIWBNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O6/c1-2-32-16-6-4-15(5-7-16)25-19(28)12-33-22(31)13-9-20(29)27(11-13)26-21(30)17-8-3-14(23)10-18(17)24/h3-8,10,13H,2,9,11-12H2,1H3,(H,25,28)(H,26,30)/t13-/m0/s1.
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 494.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).