ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate

C18H21N3O5 — CID 1201933

IUPACethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1
InChIInChI=1S/C18H21N3O5/c1-2-26-18(25)20-11-9-19(10-12-20)17(24)13-3-5-14(6-4-13)21-15(22)7-8-16(21)23/h3-6H,2,7-12H2,1H3
InChIKeyNYHYLDUUXDFSNH-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.25
Rot. Bonds3

About ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 1201933) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate
PubChem CID1201933
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Nameethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1
InChIInChI=1S/C18H21N3O5/c1-2-26-18(25)20-11-9-19(10-12-20)17(24)13-3-5-14(6-4-13)21-15(22)7-8-16(21)23/h3-6H,2,7-12H2,1H3
InChIKeyNYHYLDUUXDFSNH-UHFFFAOYSA-N
XLogP1.25
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate (CID 1201933) is ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is NYHYLDUUXDFSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-26-18(25)20-11-9-19(10-12-20)17(24)13-3-5-14(6-4-13)21-15(22)7-8-16(21)23/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1201933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).