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

C21H26N2O6 — CID 17067496

IUPACethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C(=O)OCC)C3)C2=O)cc1
InChIInChI=1S/C21H26N2O6/c1-3-28-20(26)14-7-9-16(10-8-14)23-18(24)12-17(19(23)25)22-11-5-6-15(13-22)21(27)29-4-2/h7-10,15,17H,3-6,11-13H2,1-2H3
InChIKeyIEUZTGZRGCMFQL-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.77
Rot. Bonds6

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

ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 17067496) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID17067496
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C(=O)OCC)C3)C2=O)cc1
InChIInChI=1S/C21H26N2O6/c1-3-28-20(26)14-7-9-16(10-8-14)23-18(24)12-17(19(23)25)22-11-5-6-15(13-22)21(27)29-4-2/h7-10,15,17H,3-6,11-13H2,1-2H3
InChIKeyIEUZTGZRGCMFQL-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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Related Compounds

ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833282
ethyl (3S)-1-[(3R)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27520271
ethyl (3R)-1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6550217
ethyl 1-(1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl)piperidine-3-carboxylate
CID 3429862
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505
ethyl (3R)-1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124832505
ethyl (3R)-1-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27518629
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 17067496) is ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C(=O)OCC)C3)C2=O)cc1.
What is the InChIKey of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is IEUZTGZRGCMFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-3-28-20(26)14-7-9-16(10-8-14)23-18(24)12-17(19(23)25)22-11-5-6-15(13-22)21(27)29-4-2/h7-10,15,17H,3-6,11-13H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 17067496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).