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

C11H15NO4 — CID 2770876

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14)
InChIKeyIJLCTNHKIXADOV-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.64
Rot. Bonds3

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid (PubChem CID 2770876) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid
PubChem CID2770876
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14)
InChIKeyIJLCTNHKIXADOV-UHFFFAOYSA-N
XLogP0.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.64
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 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid (CID 2770876) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid is O=C(O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid?
The InChIKey is IJLCTNHKIXADOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.64, 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,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid is sourced from PubChem (CID 2770876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).