ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

C21H26N2O6 — CID 2877574

IUPACethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIInChI=1S/C21H26N2O6/c1-3-28-20(26)14-5-7-16(8-6-14)23-18(24)13-17(19(23)25)22-11-9-15(10-12-22)21(27)29-4-2/h5-8,15,17H,3-4,9-13H2,1-2H3
InChIKeyOSADRUUWTZOILU-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.77
Rot. Bonds6

About ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 2877574) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID2877574
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIInChI=1S/C21H26N2O6/c1-3-28-20(26)14-5-7-16(8-6-14)23-18(24)13-17(19(23)25)22-11-9-15(10-12-22)21(27)29-4-2/h5-8,15,17H,3-4,9-13H2,1-2H3
InChIKeyOSADRUUWTZOILU-UHFFFAOYSA-N
XLogP1.77
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 2877574) is ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1.
What is the InChIKey of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is OSADRUUWTZOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-3-28-20(26)14-5-7-16(8-6-14)23-18(24)13-17(19(23)25)22-11-9-15(10-12-22)21(27)29-4-2/h5-8,15,17H,3-4,9-13H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 2877574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).