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

C22H23NO5 — CID 7545133

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(C)cc2C)CC1=O
InChIInChI=1S/C22H23NO5/c1-14-8-9-17(15(2)10-14)19(24)13-28-22(26)16-11-21(25)23(12-16)18-6-4-5-7-20(18)27-3/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1
InChIKeyXPACGTMMVXRXTJ-INIZCTEOSA-N
MW381.43 g/mol
LogP3.09
Rot. Bonds6

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

[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7545133) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7545133
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(C)cc2C)CC1=O
InChIInChI=1S/C22H23NO5/c1-14-8-9-17(15(2)10-14)19(24)13-28-22(26)16-11-21(25)23(12-16)18-6-4-5-7-20(18)27-3/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1
InChIKeyXPACGTMMVXRXTJ-INIZCTEOSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634469
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634385
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
[2-(2,4-dimethylphenyl)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16543775
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634356
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004060
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634542
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871301
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7545133) is [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(C)cc2C)CC1=O.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XPACGTMMVXRXTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14-8-9-17(15(2)10-14)19(24)13-28-22(26)16-11-21(25)23(12-16)18-6-4-5-7-20(18)27-3/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7545133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).