3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid

C12H13NO3 — CID 79017178

IUPAC3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCCc1ccc2oc(CCC(=O)O)nc2c1
InChIInChI=1S/C12H13NO3/c1-2-8-3-4-10-9(7-8)13-11(16-10)5-6-12(14)15/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyLJGBJQIODDFVMC-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.41
Rot. Bonds4

About 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid

3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 79017178) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID79017178
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCCc1ccc2oc(CCC(=O)O)nc2c1
InChIInChI=1S/C12H13NO3/c1-2-8-3-4-10-9(7-8)13-11(16-10)5-6-12(14)15/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyLJGBJQIODDFVMC-UHFFFAOYSA-N
XLogP2.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-(2-ethyl-1,3-benzoxazol-5-yl)acetate
CID 6986797
3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one
CID 82357898
4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
CID 28930919
3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
CID 81433022
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
CID 81434264
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
CID 60933247
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid (CID 79017178) is 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid is CCc1ccc2oc(CCC(=O)O)nc2c1.
What is the InChIKey of 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is LJGBJQIODDFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8-3-4-10-9(7-8)13-11(16-10)5-6-12(14)15/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid?
3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 79017178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).