2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid

C14H16N2O4 — CID 82346513

IUPAC2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid
SMILESCc1cccc(N2CC(=O)N(CC(=O)O)C(=O)C2)c1C
InChIInChI=1S/C14H16N2O4/c1-9-4-3-5-11(10(9)2)15-6-12(17)16(8-14(19)20)13(18)7-15/h3-5H,6-8H2,1-2H3,(H,19,20)
InChIKeyVCPKCBLIEVHORY-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid

2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid (PubChem CID 82346513) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid
PubChem CID82346513
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid
SMILESCc1cccc(N2CC(=O)N(CC(=O)O)C(=O)C2)c1C
InChIInChI=1S/C14H16N2O4/c1-9-4-3-5-11(10(9)2)15-6-12(17)16(8-14(19)20)13(18)7-15/h3-5H,6-8H2,1-2H3,(H,19,20)
InChIKeyVCPKCBLIEVHORY-UHFFFAOYSA-N
XLogP0.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylphenyl)piperazine-2,6-dione
CID 63787849
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
3-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346597
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid (CID 82346513) is 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid is Cc1cccc(N2CC(=O)N(CC(=O)O)C(=O)C2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
The InChIKey is VCPKCBLIEVHORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-4-3-5-11(10(9)2)15-6-12(17)16(8-14(19)20)13(18)7-15/h3-5H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 82346513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).