4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid

C11H18N2O3 — CID 77074223

IUPAC4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCNC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-8(9(14)15)4-6-13-7-5-12-10(16)11(13,2)3/h4H,5-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyWGAASCADFBTGIX-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.23
Rot. Bonds3

About 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid

4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 77074223) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid
PubChem CID77074223
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCNC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-8(9(14)15)4-6-13-7-5-12-10(16)11(13,2)3/h4H,5-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyWGAASCADFBTGIX-UHFFFAOYSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethyl-3-oxopiperazin-1-yl)butanoic acid
CID 63607322
3,3-dimethyl-4-phenacylpiperazin-2-one
CID 55217276
4-(2-aminoethyl)-3,3-dimethylpiperazin-2-one
CID 63596626
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanoic acid
CID 64565466
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
CID 63600580
methyl 2-acetamido-3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate
CID 65474799
ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate
CID 63897376
4-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63605973
4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63606989
N-[4-(aminomethyl)phenyl]-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
CID 63594738
4-[2-(tert-butylamino)ethyl]-3,3-dimethylpiperazin-2-one
CID 107446479
2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid
CID 3157129

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid (CID 77074223) is 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid is CC(=CCN1CCNC(=O)C1(C)C)C(=O)O.
What is the InChIKey of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is WGAASCADFBTGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(9(14)15)4-6-13-7-5-12-10(16)11(13,2)3/h4H,5-7H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid?
4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).