2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid

C14H16N2O4 — CID 82346948

IUPAC2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
SMILESCc1ccc(N2CC(=O)N(C(C)C(=O)O)C(=O)C2)cc1
InChIInChI=1S/C14H16N2O4/c1-9-3-5-11(6-4-9)15-7-12(17)16(13(18)8-15)10(2)14(19)20/h3-6,10H,7-8H2,1-2H3,(H,19,20)
InChIKeyTUEFQGWQWPDKIQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.64
Rot. Bonds3

About 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid

2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid (PubChem CID 82346948) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
PubChem CID82346948
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
SMILESCc1ccc(N2CC(=O)N(C(C)C(=O)O)C(=O)C2)cc1
InChIInChI=1S/C14H16N2O4/c1-9-3-5-11(6-4-9)15-7-12(17)16(13(18)8-15)10(2)14(19)20/h3-6,10H,7-8H2,1-2H3,(H,19,20)
InChIKeyTUEFQGWQWPDKIQ-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid (CID 82346948) is 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid is Cc1ccc(N2CC(=O)N(C(C)C(=O)O)C(=O)C2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The InChIKey is TUEFQGWQWPDKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-3-5-11(6-4-9)15-7-12(17)16(13(18)8-15)10(2)14(19)20/h3-6,10H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 82346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).