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

C10H14N2O3 — CID 77112110

IUPAC4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC=CC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C10H14N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h4-5H,6H2,1-3H3,(H,11,13,15)
InChIKeyWOKGRQZCYPVMDH-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.17
Rot. Bonds1

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

4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 77112110) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID77112110
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC=CC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C10H14N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h4-5H,6H2,1-3H3,(H,11,13,15)
InChIKeyWOKGRQZCYPVMDH-UHFFFAOYSA-N
XLogP-0.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-Acetyl-3-eth-(Z)-ylidene-piperazine-2,5-dione
CID 15176645
2-[[(E)-but-2-enoyl]-prop-2-enylamino]-N-tert-butyl-2-ethenylbut-3-enamide
CID 24970898
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbut-2-enamide
CID 164672230
(3S)-3-methyl-1-prop-2-enylpiperazine-2,5-dione
CID 10844831
(3E)-1-acetyl-3-ethylidenepiperazine-2,5-dione
CID 15176646
(3S,6R)-3,6-Dimethyl-1-prop-2-EN-1-ylpiperazine-2,5-dione
CID 45099837
3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride
CID 50988151
3,3-Dimethyl-1-prop-2-enylpiperazin-2-one
CID 54177837
3-Ethyl-1-prop-2-enoylpiperazin-2-one
CID 54300426
(3S)-3-ethyl-1-prop-2-enoylpiperazin-2-one
CID 54300427
6-Methyl-1-prop-2-enoylpiperazin-2-one
CID 54390208
N-(N',N'-dimethyl-beta-aminoethyl)-2-methyl-2-acrylamidopropanoic acid amide
CID 54443355

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione (CID 77112110) is 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-but-2-enoyl-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-enoyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is WOKGRQZCYPVMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h4-5H,6H2,1-3H3,(H,11,13,15).
What are the key properties of 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione?
4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 210.23 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 77112110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).