3-(2,1-benzoxazol-6-yl)butanoic acid

C11H11NO3 — CID 84778226

IUPAC3-(2,1-benzoxazol-6-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2conc2c1
InChIInChI=1S/C11H11NO3/c1-7(4-11(13)14)8-2-3-9-6-15-12-10(9)5-8/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyWUJBOAALJZSROY-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.41
Rot. Bonds3

About 3-(2,1-benzoxazol-6-yl)butanoic acid

3-(2,1-benzoxazol-6-yl)butanoic acid (PubChem CID 84778226) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(2,1-benzoxazol-6-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,1-benzoxazol-6-yl)butanoic acid
PubChem CID84778226
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(2,1-benzoxazol-6-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2conc2c1
InChIInChI=1S/C11H11NO3/c1-7(4-11(13)14)8-2-3-9-6-15-12-10(9)5-8/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyWUJBOAALJZSROY-UHFFFAOYSA-N
XLogP2.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(1-cyclopropyl-2-methylbenzimidazol-5-yl)butanoic acid
CID 82500033
3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
CID 110447449
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
CID 82616230
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid
CID 83389210
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853

Frequently Asked Questions

What is the IUPAC name of 3-(2,1-benzoxazol-6-yl)butanoic acid?
The IUPAC name of 3-(2,1-benzoxazol-6-yl)butanoic acid (CID 84778226) is 3-(2,1-benzoxazol-6-yl)butanoic acid.
What is the SMILES notation for 3-(2,1-benzoxazol-6-yl)butanoic acid?
The canonical SMILES for 3-(2,1-benzoxazol-6-yl)butanoic acid is CC(CC(=O)O)c1ccc2conc2c1.
What is the InChIKey of 3-(2,1-benzoxazol-6-yl)butanoic acid?
The InChIKey is WUJBOAALJZSROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7(4-11(13)14)8-2-3-9-6-15-12-10(9)5-8/h2-3,5-7H,4H2,1H3,(H,13,14).
What are the key properties of 3-(2,1-benzoxazol-6-yl)butanoic acid?
3-(2,1-benzoxazol-6-yl)butanoic acid has a molecular weight of 205.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1-benzoxazol-6-yl)butanoic acid is sourced from PubChem (CID 84778226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).