[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C22H23ClN2O4 — CID 7898688

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C22H23ClN2O4/c1-15-7-8-19(18(23)11-15)24-20(26)14-29-22(28)17-12-21(27)25(13-17)10-9-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyXNRWWMRCHUPZKR-KRWDZBQOSA-N
MW414.89 g/mol
LogP3.22
Rot. Bonds7

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 7898688) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID7898688
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C22H23ClN2O4/c1-15-7-8-19(18(23)11-15)24-20(26)14-29-22(28)17-12-21(27)25(13-17)10-9-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyXNRWWMRCHUPZKR-KRWDZBQOSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

(3S)-N-(2-chloro-4-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 7926641
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 41153213
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898662
[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898741
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 7898688) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is XNRWWMRCHUPZKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-15-7-8-19(18(23)11-15)24-20(26)14-29-22(28)17-12-21(27)25(13-17)10-9-16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 7898688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).