2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid

C13H15NO4 — CID 103997130

IUPAC2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCOCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H15NO4/c1-2-18-8-12(15)14-6-10-4-3-9(13(16)17)5-11(10)7-14/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyVESPULBBSRZTRU-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.26
Rot. Bonds4

About 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997130) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997130
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCOCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H15NO4/c1-2-18-8-12(15)14-6-10-4-3-9(13(16)17)5-11(10)7-14/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyVESPULBBSRZTRU-UHFFFAOYSA-N
XLogP1.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997240
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163493
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997130) is 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid is CCOCC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is VESPULBBSRZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-8-12(15)14-6-10-4-3-9(13(16)17)5-11(10)7-14/h3-5H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).