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

C15H21NO4 — CID 2951065

IUPAC4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid
SMILESCC1=CCC2C(=O)N(C(CC(C)C)C(=O)O)C(=O)C2C1
InChIInChI=1S/C15H21NO4/c1-8(2)6-12(15(19)20)16-13(17)10-5-4-9(3)7-11(10)14(16)18/h4,8,10-12H,5-7H2,1-3H3,(H,19,20)
InChIKeyMZXRNJVEPRVAOA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.83
Rot. Bonds4

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

4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid (PubChem CID 2951065) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid
PubChem CID2951065
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid
SMILESCC1=CCC2C(=O)N(C(CC(C)C)C(=O)O)C(=O)C2C1
InChIInChI=1S/C15H21NO4/c1-8(2)6-12(15(19)20)16-13(17)10-5-4-9(3)7-11(10)14(16)18/h4,8,10-12H,5-7H2,1-3H3,(H,19,20)
InChIKeyMZXRNJVEPRVAOA-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.83
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 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid?
The IUPAC name of 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid (CID 2951065) is 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid is CC1=CCC2C(=O)N(C(CC(C)C)C(=O)O)C(=O)C2C1.
What is the InChIKey of 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid?
The InChIKey is MZXRNJVEPRVAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8(2)6-12(15(19)20)16-13(17)10-5-4-9(3)7-11(10)14(16)18/h4,8,10-12H,5-7H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid?
4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 2951065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).