3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione

C13H22N2O2 — CID 107902440

IUPAC3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
SMILESCC(C)=CCN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C13H22N2O2/c1-9(2)6-7-15-8-10(16)14-11(12(15)17)13(3,4)5/h6,11H,7-8H2,1-5H3,(H,14,16)
InChIKeyWYYKRNOABZIYIC-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.33
Rot. Bonds2

About 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione

3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione (PubChem CID 107902440) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
PubChem CID107902440
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
SMILESCC(C)=CCN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C13H22N2O2/c1-9(2)6-7-15-8-10(16)14-11(12(15)17)13(3,4)5/h6,11H,7-8H2,1-5H3,(H,14,16)
InChIKeyWYYKRNOABZIYIC-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione (CID 107902440) is 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione is CC(C)=CCN1CC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione?
The InChIKey is WYYKRNOABZIYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)6-7-15-8-10(16)14-11(12(15)17)13(3,4)5/h6,11H,7-8H2,1-5H3,(H,14,16).
What are the key properties of 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione?
3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione has a molecular weight of 238.33 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione is sourced from PubChem (CID 107902440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).