ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate

C20H27N3O5 — CID 2858062

IUPACethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)OCC)CC3)C2=O)cc1
InChIInChI=1S/C20H27N3O5/c1-3-13-28-16-7-5-15(6-8-16)23-18(24)14-17(19(23)25)21-9-11-22(12-10-21)20(26)27-4-2/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyYDFLFPXPDFCQIB-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.88
Rot. Bonds6

About ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate

ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 2858062) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID2858062
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)OCC)CC3)C2=O)cc1
InChIInChI=1S/C20H27N3O5/c1-3-13-28-16-7-5-15(6-8-16)23-18(24)14-17(19(23)25)21-9-11-22(12-10-21)20(26)27-4-2/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyYDFLFPXPDFCQIB-UHFFFAOYSA-N
XLogP1.88
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7214791
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
3-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2853851
1-(4-ethoxyphenyl)-3-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2850421
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate (CID 2858062) is ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate is CCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)OCC)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is YDFLFPXPDFCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-3-13-28-16-7-5-15(6-8-16)23-18(24)14-17(19(23)25)21-9-11-22(12-10-21)20(26)27-4-2/h5-8,17H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2858062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).