[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C19H15Cl3N2O4 — CID 124548795

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3N2O4/c20-12-1-4-14(5-2-12)24-9-11(7-18(24)26)19(27)28-10-17(25)23-16-6-3-13(21)8-15(16)22/h1-6,8,11H,7,9-10H2,(H,23,25)/t11-/m1/s1
InChIKeyXYNRJRBZSDJYKE-LLVKDONJSA-N
MW441.70 g/mol
LogP4.18
Rot. Bonds5

About [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124548795) has the molecular formula C19H15Cl3N2O4 and a molecular weight of 441.70 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124548795
Molecular FormulaC19H15Cl3N2O4
Molecular Weight441.70 g/mol
Exact Mass440.01
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3N2O4/c20-12-1-4-14(5-2-12)24-9-11(7-18(24)26)19(27)28-10-17(25)23-16-6-3-13(21)8-15(16)22/h1-6,8,11H,7,9-10H2,(H,23,25)/t11-/m1/s1
InChIKeyXYNRJRBZSDJYKE-LLVKDONJSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171557

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 124548795) is [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XYNRJRBZSDJYKE-LLVKDONJSA-N. The full InChI is InChI=1S/C19H15Cl3N2O4/c20-12-1-4-14(5-2-12)24-9-11(7-18(24)26)19(27)28-10-17(25)23-16-6-3-13(21)8-15(16)22/h1-6,8,11H,7,9-10H2,(H,23,25)/t11-/m1/s1.
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 441.70 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124548795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).