6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid

C13H15NO6 — CID 61035358

IUPAC6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
SMILESCC(C)NC(=O)COc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C13H15NO6/c1-7(2)14-12(15)5-18-9-4-11-10(19-6-20-11)3-8(9)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGDHWDXUNOAEXDU-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.02
Rot. Bonds5

About 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid

6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 61035358) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
PubChem CID61035358
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
SMILESCC(C)NC(=O)COc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C13H15NO6/c1-7(2)14-12(15)5-18-9-4-11-10(19-6-20-11)3-8(9)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGDHWDXUNOAEXDU-UHFFFAOYSA-N
XLogP1.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184
2-[(3-oxo-1-benzofuran-6-yl)oxy]-N-propan-2-ylacetamide
CID 60772248
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353

Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid (CID 61035358) is 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid is CC(C)NC(=O)COc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is GDHWDXUNOAEXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-7(2)14-12(15)5-18-9-4-11-10(19-6-20-11)3-8(9)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 61035358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).