1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione

C9H12N2O2 — CID 114420528

IUPAC1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione
SMILESC#CC(C)N1CC(=O)NC(C)C1=O
InChIInChI=1S/C9H12N2O2/c1-4-6(2)11-5-8(12)10-7(3)9(11)13/h1,6-7H,5H2,2-3H3,(H,10,12)
InChIKeyOAEIJVWPEPMUKL-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.64
Rot. Bonds1

About 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione

1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione (PubChem CID 114420528) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione
PubChem CID114420528
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione
SMILESC#CC(C)N1CC(=O)NC(C)C1=O
InChIInChI=1S/C9H12N2O2/c1-4-6(2)11-5-8(12)10-7(3)9(11)13/h1,6-7H,5H2,2-3H3,(H,10,12)
InChIKeyOAEIJVWPEPMUKL-UHFFFAOYSA-N
XLogP-0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-3-methyl-1-propan-2-ylpiperazine-2,5-dione
CID 164760236
1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione
CID 114420556
1-hexan-2-yl-3-methylpiperazine-2,5-dione
CID 64969050
3-methyl-1-(2-methylbutyl)piperazine-2,5-dione
CID 64881374
3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione
CID 64959675
3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]piperazine-2,5-dione
CID 64972578
3-cyclopropyl-1-propan-2-ylpiperazine-2,5-dione
CID 64879421
3-methyl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64880984
(3S)-1-tert-butyl-3-methylpiperazine-2,5-dione
CID 170050689
1-[4-(furan-2-yl)butan-2-yl]-3-methylpiperazine-2,5-dione
CID 64966669
1-but-3-yn-2-yl-3-cyclohexyl-6-methylpiperazine-2,5-dione
CID 114420569
1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one
CID 114420364

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione (CID 114420528) is 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione is C#CC(C)N1CC(=O)NC(C)C1=O.
What is the InChIKey of 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione?
The InChIKey is OAEIJVWPEPMUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-4-6(2)11-5-8(12)10-7(3)9(11)13/h1,6-7H,5H2,2-3H3,(H,10,12).
What are the key properties of 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione?
1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione has a molecular weight of 180.21 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 114420528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).