[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate

C15H17NO4 — CID 102270417

IUPAC[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1C(=O)C(C)(C)C
InChIInChI=1S/C15H17NO4/c1-9(17)20-13-11-8-6-5-7-10(11)12(18)16(13)14(19)15(2,3)4/h5-8,13H,1-4H3
InChIKeyXBSDJCDCQOOWFQ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.28
Rot. Bonds1

About [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate

[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate (PubChem CID 102270417) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate
PubChem CID102270417
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1C(=O)C(C)(C)C
InChIInChI=1S/C15H17NO4/c1-9(17)20-13-11-8-6-5-7-10(11)12(18)16(13)14(19)15(2,3)4/h5-8,13H,1-4H3
InChIKeyXBSDJCDCQOOWFQ-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate?
The IUPAC name of [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate (CID 102270417) is [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate?
The canonical SMILES for [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate is CC(=O)OC1c2ccccc2C(=O)N1C(=O)C(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate?
The InChIKey is XBSDJCDCQOOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(17)20-13-11-8-6-5-7-10(11)12(18)16(13)14(19)15(2,3)4/h5-8,13H,1-4H3.
What are the key properties of [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate?
[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate has a molecular weight of 275.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate is sourced from PubChem (CID 102270417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).