3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid

C14H13NO4 — CID 117401338

IUPAC3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC3COC3)cc2)no1
InChIInChI=1S/C14H13NO4/c16-14(17)13-6-12(15-19-13)11-3-1-9(2-4-11)5-10-7-18-8-10/h1-4,6,10H,5,7-8H2,(H,16,17)
InChIKeyXTXXEXSEQJRNPU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.23
Rot. Bonds4

About 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117401338) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117401338
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC3COC3)cc2)no1
InChIInChI=1S/C14H13NO4/c16-14(17)13-6-12(15-19-13)11-3-1-9(2-4-11)5-10-7-18-8-10/h1-4,6,10H,5,7-8H2,(H,16,17)
InChIKeyXTXXEXSEQJRNPU-UHFFFAOYSA-N
XLogP2.23
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117375396
3-(4-cycloheptylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117459623
3-(4-cyclobutyloxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117401327
3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467181
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467511
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-[4-[2-(3-aminocyclobutanecarbonyl)oxy-2-methylpropyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 155306026
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461861
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117401338) is 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC3COC3)cc2)no1.
What is the InChIKey of 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is XTXXEXSEQJRNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-14(17)13-6-12(15-19-13)11-3-1-9(2-4-11)5-10-7-18-8-10/h1-4,6,10H,5,7-8H2,(H,16,17).
What are the key properties of 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117401338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).