2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid

C15H15NO5 — CID 114373044

IUPAC2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc3c(c2)OCO3)oc1C(=O)O
InChIInChI=1S/C15H15NO5/c1-15(2,3)12-11(14(17)18)21-13(16-12)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyXPJHCPUUYBQHSX-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.07
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (PubChem CID 114373044) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
PubChem CID114373044
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc3c(c2)OCO3)oc1C(=O)O
InChIInChI=1S/C15H15NO5/c1-15(2,3)12-11(14(17)18)21-13(16-12)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyXPJHCPUUYBQHSX-UHFFFAOYSA-N
XLogP3.07
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 107995240
4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
CID 103198964
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363363

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (CID 114373044) is 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is CC(C)(C)c1nc(-c2ccc3c(c2)OCO3)oc1C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is XPJHCPUUYBQHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-15(2,3)12-11(14(17)18)21-13(16-12)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).