4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid

C14H15NO5 — CID 3388122

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(CN1C(=O)c2ccccc2C1=O)C(O)C(=O)O
InChIInChI=1S/C14H15NO5/c1-14(2,10(16)13(19)20)7-15-11(17)8-5-3-4-6-9(8)12(15)18/h3-6,10,16H,7H2,1-2H3,(H,19,20)
InChIKeyGZASPPHJEGHFNI-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.75
Rot. Bonds4

About 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid

4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 3388122) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
PubChem CID3388122
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(CN1C(=O)c2ccccc2C1=O)C(O)C(=O)O
InChIInChI=1S/C14H15NO5/c1-14(2,10(16)13(19)20)7-15-11(17)8-5-3-4-6-9(8)12(15)18/h3-6,10,16H,7H2,1-2H3,(H,19,20)
InChIKeyGZASPPHJEGHFNI-UHFFFAOYSA-N
XLogP0.75
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid (CID 3388122) is 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid is CC(C)(CN1C(=O)c2ccccc2C1=O)C(O)C(=O)O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is GZASPPHJEGHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-14(2,10(16)13(19)20)7-15-11(17)8-5-3-4-6-9(8)12(15)18/h3-6,10,16H,7H2,1-2H3,(H,19,20).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid?
4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 3388122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).