5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid

C13H11NO6 — CID 117443796

IUPAC5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESCOCc1ccc(-c2cc(C(=O)O)no2)c2c1OCO2
InChIInChI=1S/C13H11NO6/c1-17-5-7-2-3-8(12-11(7)18-6-19-12)10-4-9(13(15)16)14-20-10/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyHJJPGTQHSAASRR-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.91
Rot. Bonds4

About 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid

5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117443796) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID117443796
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESCOCc1ccc(-c2cc(C(=O)O)no2)c2c1OCO2
InChIInChI=1S/C13H11NO6/c1-17-5-7-2-3-8(12-11(7)18-6-19-12)10-4-9(13(15)16)14-20-10/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyHJJPGTQHSAASRR-UHFFFAOYSA-N
XLogP1.91
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid 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

5-[2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117337528
5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496616
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
CID 117470340
5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
CID 117489528
5-[3-hydroxy-4-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117375249
5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117422475
5-[2-fluoro-6-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451194
5-[2-fluoro-4-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451195
5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496614
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 117416541
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117411816
[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117412050

Frequently Asked Questions

What is the IUPAC name of 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid (CID 117443796) is 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid is COCc1ccc(-c2cc(C(=O)O)no2)c2c1OCO2.
What is the InChIKey of 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is HJJPGTQHSAASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-17-5-7-2-3-8(12-11(7)18-6-19-12)10-4-9(13(15)16)14-20-10/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid?
5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117443796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).