2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid

C13H15NO4 — CID 112605925

IUPAC2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)(C)OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H15NO4/c1-13(2,3)17-7-11-14-9-5-4-8(12(15)16)6-10(9)18-11/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyZJNBNUWVUQZOBE-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.84
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid

2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 112605925) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID112605925
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)(C)OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H15NO4/c1-13(2,3)17-7-11-14-9-5-4-8(12(15)16)6-10(9)18-11/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyZJNBNUWVUQZOBE-UHFFFAOYSA-N
XLogP2.84
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
CID 116690344
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195196
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid (CID 112605925) is 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid is CC(C)(C)OCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is ZJNBNUWVUQZOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,3)17-7-11-14-9-5-4-8(12(15)16)6-10(9)18-11/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 112605925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).