[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H23ClN2O4 — CID 1411257

IUPAC[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C22H23ClN2O4/c1-3-15-6-4-5-7-19(15)24-20(26)13-29-22(28)16-10-21(27)25(12-16)17-9-8-14(2)18(23)11-17/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyVYCNEVNCYIHWSD-INIZCTEOSA-N
MW414.89 g/mol
LogP3.75
Rot. Bonds6

About [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1411257) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1411257
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C22H23ClN2O4/c1-3-15-6-4-5-7-19(15)24-20(26)13-29-22(28)16-10-21(27)25(12-16)17-9-8-14(2)18(23)11-17/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyVYCNEVNCYIHWSD-INIZCTEOSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067807
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124578920
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1411257) is [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VYCNEVNCYIHWSD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-15-6-4-5-7-19(15)24-20(26)13-29-22(28)16-10-21(27)25(12-16)17-9-8-14(2)18(23)11-17/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1411257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).