[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C22H22ClNO4 — CID 7798516

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C22H22ClNO4/c1-14-7-8-15(2)18(9-14)20(25)13-28-22(27)17-10-21(26)24(12-17)11-16-5-3-4-6-19(16)23/h3-9,17H,10-13H2,1-2H3/t17-/m1/s1
InChIKeyXSHGEZMBJRNEMN-QGZVFWFLSA-N
MW399.87 g/mol
LogP3.73
Rot. Bonds6

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

[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7798516) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7798516
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C22H22ClNO4/c1-14-7-8-15(2)18(9-14)20(25)13-28-22(27)17-10-21(26)24(12-17)11-16-5-3-4-6-19(16)23/h3-9,17H,10-13H2,1-2H3/t17-/m1/s1
InChIKeyXSHGEZMBJRNEMN-QGZVFWFLSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500
1-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78758974
[2-(N-methylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798640
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509603
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
[2-oxo-2-(2-phenylethylamino)ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798704
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509605
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634385
(2-benzamido-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798567
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798565

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 7798516) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XSHGEZMBJRNEMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-14-7-8-15(2)18(9-14)20(25)13-28-22(27)17-10-21(26)24(12-17)11-16-5-3-4-6-19(16)23/h3-9,17H,10-13H2,1-2H3/t17-/m1/s1.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7798516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).