2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid

C14H19NO4 — CID 4992564

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H19NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)
InChIKeyWOYPYWBRVFMWEQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid (PubChem CID 4992564) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid
PubChem CID4992564
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H19NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)
InChIKeyWOYPYWBRVFMWEQ-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid (CID 4992564) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid?
The InChIKey is WOYPYWBRVFMWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-4,8-11H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid is sourced from PubChem (CID 4992564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).