ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate

C17H20N4O4 — CID 5308921

IUPACethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1
InChIInChI=1S/C17H20N4O4/c1-2-25-17(24)21-9-7-20(8-10-21)14-13(15(22)16(14)23)19-11-12-5-3-4-6-18-12/h3-6,19H,2,7-11H2,1H3
InChIKeyKCTQFXCZCOWEFA-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.57
Rot. Bonds5

About ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 5308921) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID5308921
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1
InChIInChI=1S/C17H20N4O4/c1-2-25-17(24)21-9-7-20(8-10-21)14-13(15(22)16(14)23)19-11-12-5-3-4-6-18-12/h3-6,19H,2,7-11H2,1H3
InChIKeyKCTQFXCZCOWEFA-UHFFFAOYSA-N
XLogP0.57
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate (CID 5308921) is ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is KCTQFXCZCOWEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-25-17(24)21-9-7-20(8-10-21)14-13(15(22)16(14)23)19-11-12-5-3-4-6-18-12/h3-6,19H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5308921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).