ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C17H25N3O4 — CID 46260454

IUPACethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCCCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H25N3O4/c1-2-24-17(23)20-11-9-19(10-12-20)14-13(15(21)16(14)22)18-7-5-3-4-6-8-18/h2-12H2,1H3
InChIKeyPTISLSNORVNWEH-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.94
Rot. Bonds3

About ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260454) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260454
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCCCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H25N3O4/c1-2-24-17(23)20-11-9-19(10-12-20)14-13(15(21)16(14)22)18-7-5-3-4-6-8-18/h2-12H2,1H3
InChIKeyPTISLSNORVNWEH-UHFFFAOYSA-N
XLogP0.94
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260477
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 92720645
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one
CID 143592038
ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260454) is ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N3CCCCCC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is PTISLSNORVNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-2-24-17(23)20-11-9-19(10-12-20)14-13(15(21)16(14)22)18-7-5-3-4-6-8-18/h2-12H2,1H3.
What are the key properties of ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).