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

C23H23ClN2O6 — CID 41110934

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1
InChIInChI=1S/C23H23ClN2O6/c1-3-31-22(29)15-7-9-17(10-8-15)25-20(27)13-32-23(30)16-11-21(28)26(12-16)19-6-4-5-18(24)14(19)2/h4-10,16H,3,11-13H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyIPOTXKTYDKWEDP-INIZCTEOSA-N
MW458.90 g/mol
LogP3.36
Rot. Bonds7

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

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41110934) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41110934
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1
InChIInChI=1S/C23H23ClN2O6/c1-3-31-22(29)15-7-9-17(10-8-15)25-20(27)13-32-23(30)16-11-21(28)26(12-16)19-6-4-5-18(24)14(19)2/h4-10,16H,3,11-13H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyIPOTXKTYDKWEDP-INIZCTEOSA-N
XLogP3.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171003
(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170862
[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-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42016901
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557892
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806010
[2-(4-chloroanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149703
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126134691
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 41110934) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IPOTXKTYDKWEDP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-3-31-22(29)15-7-9-17(10-8-15)25-20(27)13-32-23(30)16-11-21(28)26(12-16)19-6-4-5-18(24)14(19)2/h4-10,16H,3,11-13H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41110934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).