[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H20ClNO4 — CID 9004217

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1C
InChIInChI=1S/C21H20ClNO4/c1-13-7-8-15(9-14(13)2)19(24)12-27-21(26)16-10-20(25)23(11-16)18-6-4-3-5-17(18)22/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyOEPPLPIERVGRAZ-INIZCTEOSA-N
MW385.85 g/mol
LogP3.74
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004217) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004217
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1C
InChIInChI=1S/C21H20ClNO4/c1-13-7-8-15(9-14(13)2)19(24)12-27-21(26)16-10-20(25)23(11-16)18-6-4-3-5-17(18)22/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyOEPPLPIERVGRAZ-INIZCTEOSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004060
[2-(4-chlorophenyl)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23824586
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798810
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004086
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137111
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052
[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824400
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7489258
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004217) is [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OEPPLPIERVGRAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-7-8-15(9-14(13)2)19(24)12-27-21(26)16-10-20(25)23(11-16)18-6-4-3-5-17(18)22/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).