3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione

C13H22N2O2 — CID 114013986

IUPAC3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(C(C)CC)NC(=O)C1C
InChIInChI=1S/C13H22N2O2/c1-5-7-8-15-10(4)12(16)14-11(13(15)17)9(3)6-2/h5,7,9-11H,6,8H2,1-4H3,(H,14,16)/b7-5+
InChIKeyJQUSUJXVOKCIJF-FNORWQNLSA-N
MW238.33 g/mol
LogP1.32
Rot. Bonds4

About 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione

3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione (PubChem CID 114013986) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
PubChem CID114013986
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(C(C)CC)NC(=O)C1C
InChIInChI=1S/C13H22N2O2/c1-5-7-8-15-10(4)12(16)14-11(13(15)17)9(3)6-2/h5,7,9-11H,6,8H2,1-4H3,(H,14,16)/b7-5+
InChIKeyJQUSUJXVOKCIJF-FNORWQNLSA-N
XLogP1.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.32
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-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione (CID 114013986) is 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione is C/C=C/CN1C(=O)C(C(C)CC)NC(=O)C1C.
What is the InChIKey of 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione?
The InChIKey is JQUSUJXVOKCIJF-FNORWQNLSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-7-8-15-10(4)12(16)14-11(13(15)17)9(3)6-2/h5,7,9-11H,6,8H2,1-4H3,(H,14,16)/b7-5+.
What are the key properties of 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione?
3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione has a molecular weight of 238.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 114013986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).