2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid

C12H17NO4 — CID 3137924

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyICRRWZRATRTOEH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.02
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid (PubChem CID 3137924) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid
PubChem CID3137924
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyICRRWZRATRTOEH-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.02
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)butanoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid (CID 3137924) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid is CCC(C(=O)O)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid?
The InChIKey is ICRRWZRATRTOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.02, 3 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)butanoic acid is sourced from PubChem (CID 3137924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).