ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

C17H19Cl2N3O4 — CID 2859719

IUPACethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C17H19Cl2N3O4/c1-2-26-17(25)21-7-5-20(6-8-21)14-10-15(23)22(16(14)24)11-3-4-12(18)13(19)9-11/h3-4,9,14H,2,5-8,10H2,1H3
InChIKeyZHCYWAKXJFRRPN-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.40
Rot. Bonds3

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

ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 2859719) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID2859719
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Nameethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C17H19Cl2N3O4/c1-2-26-17(25)21-7-5-20(6-8-21)14-10-15(23)22(16(14)24)11-3-4-12(18)13(19)9-11/h3-4,9,14H,2,5-8,10H2,1H3
InChIKeyZHCYWAKXJFRRPN-UHFFFAOYSA-N
XLogP2.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]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-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 2859719) is ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is ZHCYWAKXJFRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-2-26-17(25)21-7-5-20(6-8-21)14-10-15(23)22(16(14)24)11-3-4-12(18)13(19)9-11/h3-4,9,14H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2859719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).