3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate

C14H15NO5 — CID 110495069

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
SMILESCOCC(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-19-9-12(16)20-8-4-7-15-13(17)10-5-2-3-6-11(10)14(15)18/h2-3,5-6H,4,7-9H2,1H3
InChIKeyJJTRVPLQSBLRJY-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.86
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate

3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate (PubChem CID 110495069) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
PubChem CID110495069
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
SMILESCOCC(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-19-9-12(16)20-8-4-7-15-13(17)10-5-2-3-6-11(10)14(15)18/h2-3,5-6H,4,7-9H2,1H3
InChIKeyJJTRVPLQSBLRJY-UHFFFAOYSA-N
XLogP0.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
CID 110495090
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
CID 110495054
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate (CID 110495069) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate is COCC(=O)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate?
The InChIKey is JJTRVPLQSBLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-19-9-12(16)20-8-4-7-15-13(17)10-5-2-3-6-11(10)14(15)18/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate has a molecular weight of 277.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate is sourced from PubChem (CID 110495069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).