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

C11H13NO4 — CID 2770873

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-3,6-8H,4-5H2,1H3,(H,15,16)
InChIKeyFXZGDMUZNFVTBV-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.41
Rot. Bonds2

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid (PubChem CID 2770873) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
PubChem CID2770873
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-3,6-8H,4-5H2,1H3,(H,15,16)
InChIKeyFXZGDMUZNFVTBV-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid (CID 2770873) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid is 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)propanoic acid?
The InChIKey is FXZGDMUZNFVTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-3,6-8H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
2-(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, 2 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)propanoic acid is sourced from PubChem (CID 2770873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).