[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H23NO6 — CID 4043923

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1
InChIInChI=1S/C23H23NO6/c1-3-29-22(27)17-8-10-19(11-9-17)24-13-18(12-21(24)26)23(28)30-14-20(25)16-6-4-15(2)5-7-16/h4-11,18H,3,12-14H2,1-2H3
InChIKeyLSKOILGPXUMBGL-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.95
Rot. Bonds7

About [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4043923) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4043923
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1
InChIInChI=1S/C23H23NO6/c1-3-29-22(27)17-8-10-19(11-9-17)24-13-18(12-21(24)26)23(28)30-14-20(25)16-6-4-15(2)5-7-16/h4-11,18H,3,12-14H2,1-2H3
InChIKeyLSKOILGPXUMBGL-UHFFFAOYSA-N
XLogP2.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3611879
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3592991
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9498136
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524447
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4043923) is [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LSKOILGPXUMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-29-22(27)17-8-10-19(11-9-17)24-13-18(12-21(24)26)23(28)30-14-20(25)16-6-4-15(2)5-7-16/h4-11,18H,3,12-14H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4043923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).