2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid

C15H23NO4 — CID 115430006

IUPAC2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN1C(=O)C2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-15(4-2,14(19)20)9-16-12(17)10-7-5-6-8-11(10)13(16)18/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyVQIUXTBMYNYCMS-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.05
Rot. Bonds5

About 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid

2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid (PubChem CID 115430006) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid
PubChem CID115430006
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN1C(=O)C2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-15(4-2,14(19)20)9-16-12(17)10-7-5-6-8-11(10)13(16)18/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyVQIUXTBMYNYCMS-UHFFFAOYSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.05
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-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid (CID 115430006) is 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(CN1C(=O)C2CCCCC2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is VQIUXTBMYNYCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-15(4-2,14(19)20)9-16-12(17)10-7-5-6-8-11(10)13(16)18/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid?
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.05, 5 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,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).