4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione

C10H12N2O3 — CID 107989921

IUPAC4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC#CC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C10H12N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h6H2,1-3H3,(H,11,13,15)
InChIKeyMTMKKABRHPBEDH-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.73
Rot. Bonds

About 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione

4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 107989921) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID107989921
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC#CC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C10H12N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h6H2,1-3H3,(H,11,13,15)
InChIKeyMTMKKABRHPBEDH-UHFFFAOYSA-N
XLogP-0.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
CID 77112084
methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
CID 112617395
4-[2-(5-amino-2-oxo-1-pyridinyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075105
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870
4-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
1-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)cyclopentane-1-carbonitrile
CID 66073478
4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
CID 116678286
3,3-dimethyl-4-(piperazine-1-carbonyl)piperazine-2,6-dione
CID 66074354
1-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)piperidine-4-carboxylic acid
CID 66068830
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 79810820
4-(3-amino-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66073778
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66074634

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione (CID 107989921) is 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione is CC#CC(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is MTMKKABRHPBEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h6H2,1-3H3,(H,11,13,15).
What are the key properties of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of -0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 107989921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).