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

C19H15Cl3N2O4 — CID 126132905

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl3N2O4/c20-12-2-1-3-14(7-12)24-9-11(6-18(24)26)19(27)28-10-17(25)23-13-4-5-15(21)16(22)8-13/h1-5,7-8,11H,6,9-10H2,(H,23,25)/t11-/m0/s1
InChIKeyLMBVWONFHRBGEN-NSHDSACASA-N
MW441.70 g/mol
LogP4.18
Rot. Bonds5

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

[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 126132905) has the molecular formula C19H15Cl3N2O4 and a molecular weight of 441.70 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID126132905
Molecular FormulaC19H15Cl3N2O4
Molecular Weight441.70 g/mol
Exact Mass440.01
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl3N2O4/c20-12-2-1-3-14(7-12)24-9-11(6-18(24)26)19(27)28-10-17(25)23-13-4-5-15(21)16(22)8-13/h1-5,7-8,11H,6,9-10H2,(H,23,25)/t11-/m0/s1
InChIKeyLMBVWONFHRBGEN-NSHDSACASA-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-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557892
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
[2-(3-chloroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410926
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171557
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 126132905) is [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LMBVWONFHRBGEN-NSHDSACASA-N. The full InChI is InChI=1S/C19H15Cl3N2O4/c20-12-2-1-3-14(7-12)24-9-11(6-18(24)26)19(27)28-10-17(25)23-13-4-5-15(21)16(22)8-13/h1-5,7-8,11H,6,9-10H2,(H,23,25)/t11-/m0/s1.
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-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-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126132905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).