2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

C14H15NO4 — CID 594907

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19)
InChIKeyRUUWUOYPIXTMLF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (PubChem CID 594907) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
PubChem CID594907
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19)
InChIKeyRUUWUOYPIXTMLF-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (CID 594907) is 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The InChIKey is RUUWUOYPIXTMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 594907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).