3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid

C14H19NO4 — CID 21178469

IUPAC3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
SMILESCC1=CCC2C(=O)N(C(C(=O)O)C(C)C)C(=O)C2C1
InChIInChI=1S/C14H19NO4/c1-7(2)11(14(18)19)15-12(16)9-5-4-8(3)6-10(9)13(15)17/h4,7,9-11H,5-6H2,1-3H3,(H,18,19)
InChIKeyLIRGWQDIOJYHSD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds3

About 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid

3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid (PubChem CID 21178469) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
PubChem CID21178469
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
SMILESCC1=CCC2C(=O)N(C(C(=O)O)C(C)C)C(=O)C2C1
InChIInChI=1S/C14H19NO4/c1-7(2)11(14(18)19)15-12(16)9-5-4-8(3)6-10(9)13(15)17/h4,7,9-11H,5-6H2,1-3H3,(H,18,19)
InChIKeyLIRGWQDIOJYHSD-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid (CID 21178469) is 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid is CC1=CCC2C(=O)N(C(C(=O)O)C(C)C)C(=O)C2C1.
What is the InChIKey of 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
The InChIKey is LIRGWQDIOJYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-7(2)11(14(18)19)15-12(16)9-5-4-8(3)6-10(9)13(15)17/h4,7,9-11H,5-6H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid is sourced from PubChem (CID 21178469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).