ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate

C13H22N2O4 — CID 66061766

IUPACethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
SMILESCCOC(=O)CCCCCN1CC(=O)NC(=O)C1C
InChIInChI=1S/C13H22N2O4/c1-3-19-12(17)7-5-4-6-8-15-9-11(16)14-13(18)10(15)2/h10H,3-9H2,1-2H3,(H,14,16,18)
InChIKeyYIKYOQISAXOMPE-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.46
Rot. Bonds7

About ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate

ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate (PubChem CID 66061766) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
PubChem CID66061766
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
SMILESCCOC(=O)CCCCCN1CC(=O)NC(=O)C1C
InChIInChI=1S/C13H22N2O4/c1-3-19-12(17)7-5-4-6-8-15-9-11(16)14-13(18)10(15)2/h10H,3-9H2,1-2H3,(H,14,16,18)
InChIKeyYIKYOQISAXOMPE-UHFFFAOYSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate?
The IUPAC name of ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate (CID 66061766) is ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate is CCOC(=O)CCCCCN1CC(=O)NC(=O)C1C.
What is the InChIKey of ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate?
The InChIKey is YIKYOQISAXOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-19-12(17)7-5-4-6-8-15-9-11(16)14-13(18)10(15)2/h10H,3-9H2,1-2H3,(H,14,16,18).
What are the key properties of ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate?
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate has a molecular weight of 270.33 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate is sourced from PubChem (CID 66061766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).