[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C20H17Cl3N2O4 — CID 124557870

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C20H17Cl3N2O4/c1-11-14(22)3-2-4-16(11)24-18(26)10-29-20(28)12-7-19(27)25(9-12)17-8-13(21)5-6-15(17)23/h2-6,8,12H,7,9-10H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyWPCVJEBEHQUILR-LBPRGKRZSA-N
MW455.73 g/mol
LogP4.49
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124557870) has the molecular formula C20H17Cl3N2O4 and a molecular weight of 455.73 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124557870
Molecular FormulaC20H17Cl3N2O4
Molecular Weight455.73 g/mol
Exact Mass454.03
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C20H17Cl3N2O4/c1-11-14(22)3-2-4-16(11)24-18(26)10-29-20(28)12-7-19(27)25(9-12)17-8-13(21)5-6-15(17)23/h2-6,8,12H,7,9-10H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyWPCVJEBEHQUILR-LBPRGKRZSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557867
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9067940
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170862
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579365

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 124557870) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WPCVJEBEHQUILR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17Cl3N2O4/c1-11-14(22)3-2-4-16(11)24-18(26)10-29-20(28)12-7-19(27)25(9-12)17-8-13(21)5-6-15(17)23/h2-6,8,12H,7,9-10H2,1H3,(H,24,26)/t12-/m0/s1.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 455.73 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124557870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).