ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate

C17H17Cl2N3O5 — CID 2978162

IUPACethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C17H17Cl2N3O5/c1-2-27-17(26)21-5-3-20(4-6-21)14(23)9-22-15(24)10-7-12(18)13(19)8-11(10)16(22)25/h7-8H,2-6,9H2,1H3
InChIKeyJMHVFOLBCBIYGD-UHFFFAOYSA-N
MW414.25 g/mol
LogP1.89
Rot. Bonds3

About ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 2978162) has the molecular formula C17H17Cl2N3O5 and a molecular weight of 414.25 g/mol. Its IUPAC name is ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID2978162
Molecular FormulaC17H17Cl2N3O5
Molecular Weight414.25 g/mol
Exact Mass413.05
IUPAC Nameethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C17H17Cl2N3O5/c1-2-27-17(26)21-5-3-20(4-6-21)14(23)9-22-15(24)10-7-12(18)13(19)8-11(10)16(22)25/h7-8H,2-6,9H2,1H3
InChIKeyJMHVFOLBCBIYGD-UHFFFAOYSA-N
XLogP1.89
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]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-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate (CID 2978162) is ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is JMHVFOLBCBIYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O5/c1-2-27-17(26)21-5-3-20(4-6-21)14(23)9-22-15(24)10-7-12(18)13(19)8-11(10)16(22)25/h7-8H,2-6,9H2,1H3.
What are the key properties of ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 414.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2978162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).