ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate

C12H18N2O6 — CID 46708292

IUPACethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)C(=O)OCC)CC1
InChIInChI=1S/C12H18N2O6/c1-3-19-11(17)9(15)13-5-7-14(8-6-13)10(16)12(18)20-4-2/h3-8H2,1-2H3
InChIKeyFESKGLNQCJCAEB-UHFFFAOYSA-N
MW286.28 g/mol
LogP-1.22
Rot. Bonds2

About ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate (PubChem CID 46708292) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate
PubChem CID46708292
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)C(=O)OCC)CC1
InChIInChI=1S/C12H18N2O6/c1-3-19-11(17)9(15)13-5-7-14(8-6-13)10(16)12(18)20-4-2/h3-8H2,1-2H3
InChIKeyFESKGLNQCJCAEB-UHFFFAOYSA-N
XLogP-1.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate (CID 46708292) is ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(C(=O)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is FESKGLNQCJCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-19-11(17)9(15)13-5-7-14(8-6-13)10(16)12(18)20-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 286.28 g/mol, XLogP of -1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 46708292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).