3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione

C12H18N2O2 — CID 64972451

IUPAC3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
SMILESC#CCCN1CC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C12H18N2O2/c1-4-6-7-14-8-10(15)13-11(12(14)16)9(3)5-2/h1,9,11H,5-8H2,2-3H3,(H,13,15)
InChIKeyIYGYVTLGALUCAM-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.38
Rot. Bonds4

About 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione

3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione (PubChem CID 64972451) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
PubChem CID64972451
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
SMILESC#CCCN1CC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C12H18N2O2/c1-4-6-7-14-8-10(15)13-11(12(14)16)9(3)5-2/h1,9,11H,5-8H2,2-3H3,(H,13,15)
InChIKeyIYGYVTLGALUCAM-UHFFFAOYSA-N
XLogP0.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione (CID 64972451) is 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione is C#CCCN1CC(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione?
The InChIKey is IYGYVTLGALUCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-6-7-14-8-10(15)13-11(12(14)16)9(3)5-2/h1,9,11H,5-8H2,2-3H3,(H,13,15).
What are the key properties of 3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione?
3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.38, 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-but-3-ynylpiperazine-2,5-dione is sourced from PubChem (CID 64972451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).