3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid

C16H21NO3 — CID 103500341

IUPAC3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C16H21NO3/c1-9(10(2)15(18)19)14-17-12-8-11(16(3,4)5)6-7-13(12)20-14/h6-10H,1-5H3,(H,18,19)
InChIKeyGVZYCEKSSZVGNH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.95
Rot. Bonds3

About 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid

3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid (PubChem CID 103500341) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
PubChem CID103500341
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C16H21NO3/c1-9(10(2)15(18)19)14-17-12-8-11(16(3,4)5)6-7-13(12)20-14/h6-10H,1-5H3,(H,18,19)
InChIKeyGVZYCEKSSZVGNH-UHFFFAOYSA-N
XLogP3.95
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(5-tert-butyl-1,3-benzoxazol-2-yl)propan-1-ol
CID 61229902
5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole
CID 43554618
2-methyl-3-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)butanoic acid
CID 103500365
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-ethylpropan-1-amine
CID 62852805
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol
CID 70177904
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117407398
3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500360
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 107675982
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid (CID 103500341) is 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The InChIKey is GVZYCEKSSZVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-9(10(2)15(18)19)14-17-12-8-11(16(3,4)5)6-7-13(12)20-14/h6-10H,1-5H3,(H,18,19).
What are the key properties of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103500341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).