[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H18Cl2N2O4 — CID 124579383

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O
InChIInChI=1S/C20H18Cl2N2O4/c1-12-14(21)6-4-8-17(12)24-10-13(9-19(24)26)20(27)28-11-18(25)23-16-7-3-2-5-15(16)22/h2-8,13H,9-11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyKSHKHGLZJKEPRD-CYBMUJFWSA-N
MW421.28 g/mol
LogP3.84
Rot. Bonds5

About [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579383) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124579383
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O
InChIInChI=1S/C20H18Cl2N2O4/c1-12-14(21)6-4-8-17(12)24-10-13(9-19(24)26)20(27)28-11-18(25)23-16-7-3-2-5-15(16)22/h2-8,13H,9-11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyKSHKHGLZJKEPRD-CYBMUJFWSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170862
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557870
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171003
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110934
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557892
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9067940

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579383) is [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KSHKHGLZJKEPRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-12-14(21)6-4-8-17(12)24-10-13(9-19(24)26)20(27)28-11-18(25)23-16-7-3-2-5-15(16)22/h2-8,13H,9-11H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 421.28 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).