[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H26N2O6 — CID 7725346

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3cc(C)n(C)c3C)CC2=O)c(OC)c1
InChIInChI=1S/C22H26N2O6/c1-13-8-17(14(2)23(13)3)19(25)12-30-22(27)15-9-21(26)24(11-15)18-7-6-16(28-4)10-20(18)29-5/h6-8,10,15H,9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyOVBVLVDUIGEHLC-HNNXBMFYSA-N
MW414.46 g/mol
LogP2.44
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7725346) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7725346
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3cc(C)n(C)c3C)CC2=O)c(OC)c1
InChIInChI=1S/C22H26N2O6/c1-13-8-17(14(2)23(13)3)19(25)12-30-22(27)15-9-21(26)24(11-15)18-7-6-16(28-4)10-20(18)29-5/h6-8,10,15H,9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyOVBVLVDUIGEHLC-HNNXBMFYSA-N
XLogP2.44
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871301
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725312
[2-(2-methylpropylamino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725322
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
[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
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725335
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545133
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8506444
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55558281
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466486

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7725346) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3cc(C)n(C)c3C)CC2=O)c(OC)c1.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OVBVLVDUIGEHLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-13-8-17(14(2)23(13)3)19(25)12-30-22(27)15-9-21(26)24(11-15)18-7-6-16(28-4)10-20(18)29-5/h6-8,10,15H,9,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).