[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C24H28N2O5 — CID 46793939

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)CC2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-4-30-20-9-7-18(8-10-20)25-13-17(12-23(25)28)24(29)31-14-22(27)21-11-15(2)26(16(21)3)19-5-6-19/h7-11,17,19H,4-6,12-14H2,1-3H3
InChIKeyTWUMELKGLLTRQT-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.62
Rot. Bonds8

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 46793939) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID46793939
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)CC2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-4-30-20-9-7-18(8-10-20)25-13-17(12-23(25)28)24(29)31-14-22(27)21-11-15(2)26(16(21)3)19-5-6-19/h7-11,17,19H,4-6,12-14H2,1-3H3
InChIKeyTWUMELKGLLTRQT-UHFFFAOYSA-N
XLogP3.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220297
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327113
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40880870
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871301
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155
[2-(2,4-dimethylphenyl)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16543775
[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29389263
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 46793939) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2CC(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)CC2=O)cc1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is TWUMELKGLLTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-30-20-9-7-18(8-10-20)25-13-17(12-23(25)28)24(29)31-14-22(27)21-11-15(2)26(16(21)3)19-5-6-19/h7-11,17,19H,4-6,12-14H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 46793939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).