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

C20H25N3O5 — CID 3148451

IUPACethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)CC1
InChIInChI=1S/C20H25N3O5/c1-3-28-20(27)14-8-10-22(11-9-14)17-12-18(25)23(19(17)26)16-6-4-15(5-7-16)21-13(2)24/h4-7,14,17H,3,8-12H2,1-2H3,(H,21,24)
InChIKeyWSBUSKZLNMIQEJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.55
Rot. Bonds5

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

ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 3148451) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID3148451
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nameethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)CC1
InChIInChI=1S/C20H25N3O5/c1-3-28-20(27)14-8-10-22(11-9-14)17-12-18(25)23(19(17)26)16-6-4-15(5-7-16)21-13(2)24/h4-7,14,17H,3,8-12H2,1-2H3,(H,21,24)
InChIKeyWSBUSKZLNMIQEJ-UHFFFAOYSA-N
XLogP1.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482
ethyl 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
dimethyl 5-[(3S)-3-(4-ethoxycarbonylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 29101446
methyl 1-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 1221433
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688
ethyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228689
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
ethyl 1-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17198291
ethyl 1-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 92698727
ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29158058
ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833282

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 3148451) is ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)CC1.
What is the InChIKey of ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is WSBUSKZLNMIQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-3-28-20(27)14-8-10-22(11-9-14)17-12-18(25)23(19(17)26)16-6-4-15(5-7-16)21-13(2)24/h4-7,14,17H,3,8-12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3148451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).