3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid

C15H18N2O4 — CID 82346578

IUPAC3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
SMILESCc1ccc(N2CC(=O)N(CCC(=O)O)C(=O)C2C)cc1
InChIInChI=1S/C15H18N2O4/c1-10-3-5-12(6-4-10)17-9-13(18)16(8-7-14(19)20)15(21)11(17)2/h3-6,11H,7-9H2,1-2H3,(H,19,20)
InChIKeyFJSBUBYUOUFHCU-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.03
Rot. Bonds4

About 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid

3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid (PubChem CID 82346578) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
PubChem CID82346578
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
SMILESCc1ccc(N2CC(=O)N(CCC(=O)O)C(=O)C2C)cc1
InChIInChI=1S/C15H18N2O4/c1-10-3-5-12(6-4-10)17-9-13(18)16(8-7-14(19)20)15(21)11(17)2/h3-6,11H,7-9H2,1-2H3,(H,19,20)
InChIKeyFJSBUBYUOUFHCU-UHFFFAOYSA-N
XLogP1.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.03
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 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid (CID 82346578) is 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid is Cc1ccc(N2CC(=O)N(CCC(=O)O)C(=O)C2C)cc1.
What is the InChIKey of 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The InChIKey is FJSBUBYUOUFHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10-3-5-12(6-4-10)17-9-13(18)16(8-7-14(19)20)15(21)11(17)2/h3-6,11H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 82346578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).