4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid

C13H17NO4 — CID 2988517

IUPAC4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
SMILESCC1=CCC2C(C1)C(=O)N(C2=O)CCCC(=O)O
InChIInChI=1S/C13H17NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4,9-10H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyIPIMQTPPZRFVLP-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.10
Rot. Bonds4

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

4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid (PubChem CID 2988517) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
PubChem CID2988517
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
SMILESCC1=CCC2C(C1)C(=O)N(C2=O)CCCC(=O)O
InChIInChI=1S/C13H17NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4,9-10H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyIPIMQTPPZRFVLP-UHFFFAOYSA-N
XLogP0.10
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity427

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(Pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 645904
2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4-methyl-pentanoic acid
CID 4992564
1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 99727
2,5-dimethyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792356
3-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanoic acid
CID 2945041
4-methyl-2-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pentanoic acid
CID 2951065
Tetrahydrophthalimidoethanoic acid
CID 68136603
6-[3-(2-Fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 22960032
2,5-Dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10442277
3-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanoic acid
CID 2790085
6-Acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 23009495
6-Acetyl-2,4-diethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 73821663

Frequently Asked Questions

What is the IUPAC name of 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid (CID 2988517) is 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid is CC1=CCC2C(C1)C(=O)N(C2=O)CCCC(=O)O.
What is the InChIKey of 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
The InChIKey is IPIMQTPPZRFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4,9-10H,2-3,5-7H2,1H3,(H,15,16).
What are the key properties of 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid?
4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid is sourced from PubChem (CID 2988517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).