methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate

C13H15NO4 — CID 20754795

IUPACmethyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate
SMILESCOC(=O)COc1cccc2c1CN(C(C)=O)C2
InChIInChI=1S/C13H15NO4/c1-9(15)14-6-10-4-3-5-12(11(10)7-14)18-8-13(16)17-2/h3-5H,6-8H2,1-2H3
InChIKeyVMQBQBXIEBVYBQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate

methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate (PubChem CID 20754795) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate
PubChem CID20754795
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate
SMILESCOC(=O)COc1cccc2c1CN(C(C)=O)C2
InChIInChI=1S/C13H15NO4/c1-9(15)14-6-10-4-3-5-12(11(10)7-14)18-8-13(16)17-2/h3-5H,6-8H2,1-2H3
InChIKeyVMQBQBXIEBVYBQ-UHFFFAOYSA-N
XLogP1.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate?
The IUPAC name of methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate (CID 20754795) is methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate is COC(=O)COc1cccc2c1CN(C(C)=O)C2.
What is the InChIKey of methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate?
The InChIKey is VMQBQBXIEBVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)14-6-10-4-3-5-12(11(10)7-14)18-8-13(16)17-2/h3-5H,6-8H2,1-2H3.
What are the key properties of methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate?
methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate has a molecular weight of 249.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate is sourced from PubChem (CID 20754795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).