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

C11H13NO4 — CID 2770859

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeySGMBXFPVYLHJEU-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.41
Rot. Bonds3

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

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid (PubChem CID 2770859) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
PubChem CID2770859
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeySGMBXFPVYLHJEU-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.41
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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid (CID 2770859) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid is O=C(O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The InChIKey is SGMBXFPVYLHJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-2,7-8H,3-6H2,(H,13,14).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid is sourced from PubChem (CID 2770859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).