3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid

C12H15NO4 — CID 2790085

IUPAC3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
SMILESCC1=CCC2C(=O)N(CCC(=O)O)C(=O)C2C1
InChIInChI=1S/C12H15NO4/c1-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2,8-9H,3-6H2,1H3,(H,14,15)
InChIKeyYQFWIEAOYYZYPJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.80
Rot. Bonds3

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

3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid (PubChem CID 2790085) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
PubChem CID2790085
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
SMILESCC1=CCC2C(=O)N(CCC(=O)O)C(=O)C2C1
InChIInChI=1S/C12H15NO4/c1-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2,8-9H,3-6H2,1H3,(H,14,15)
InChIKeyYQFWIEAOYYZYPJ-UHFFFAOYSA-N
XLogP0.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.80
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-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid (CID 2790085) is 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid is CC1=CCC2C(=O)N(CCC(=O)O)C(=O)C2C1.
What is the InChIKey of 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
The InChIKey is YQFWIEAOYYZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2,8-9H,3-6H2,1H3,(H,14,15).
What are the key properties of 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid?
3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid is sourced from PubChem (CID 2790085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).