3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione

C11H16N2O3 — CID 77111736

IUPAC3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione
SMILESCCC=C(C)C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C11H16N2O3/c1-4-5-7(2)11(16)13-6-9(14)12-10(15)8(13)3/h5,8H,4,6H2,1-3H3,(H,12,14,15)
InChIKeyVRQUOPHNSNUQQE-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.22
Rot. Bonds2

About 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione

3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione (PubChem CID 77111736) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione
PubChem CID77111736
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione
SMILESCCC=C(C)C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C11H16N2O3/c1-4-5-7(2)11(16)13-6-9(14)12-10(15)8(13)3/h5,8H,4,6H2,1-3H3,(H,12,14,15)
InChIKeyVRQUOPHNSNUQQE-UHFFFAOYSA-N
XLogP0.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.22
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

3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
2-methyl-3,5-dioxopiperazine-1-carbohydrazide
CID 66074885
4-(2,2-difluoroacetyl)-3-methylpiperazine-2,6-dione
CID 103514063
4-(4-ethylpiperidine-4-carbonyl)-3-methylpiperazine-2,6-dione
CID 66076005
4-(4-ethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66062314
4-(2-amino-2-methylpentanoyl)-3-methylpiperazine-2,6-dione
CID 66073881
4-[methyl-(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]butanoic acid
CID 66073515
2-[carboxymethyl-(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]acetic acid
CID 66074682
4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
CID 66063693
5-[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]pentanoic acid
CID 66076418
2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
CID 66074078

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione (CID 77111736) is 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione is CCC=C(C)C(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione?
The InChIKey is VRQUOPHNSNUQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-5-7(2)11(16)13-6-9(14)12-10(15)8(13)3/h5,8H,4,6H2,1-3H3,(H,12,14,15).
What are the key properties of 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione?
3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione has a molecular weight of 224.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpent-2-enoyl)piperazine-2,6-dione is sourced from PubChem (CID 77111736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).