3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid

C12H13NO3 — CID 105473714

IUPAC3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
SMILESCCc1noc2cc(CCC(=O)O)ccc12
InChIInChI=1S/C12H13NO3/c1-2-10-9-5-3-8(4-6-12(14)15)7-11(9)16-13-10/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyWTAZGLNEIUWIDU-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.41
Rot. Bonds4

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

3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid (PubChem CID 105473714) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
PubChem CID105473714
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
SMILESCCc1noc2cc(CCC(=O)O)ccc12
InChIInChI=1S/C12H13NO3/c1-2-10-9-5-3-8(4-6-12(14)15)7-11(9)16-13-10/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyWTAZGLNEIUWIDU-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

Analyze 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethyl-1,2-benzoxazol-5-yl)acetic acid
CID 105457087
(3-ethyl-1,2-benzoxazol-6-yl) acetate
CID 15563065
6-bromo-3-ethyl-1,2-benzoxazole
CID 105483617
3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid
CID 105457077
3-(3-ethyl-1-methylindazol-5-yl)propanoic acid
CID 105491060
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid
CID 105495890
3-(2,4-dimethylquinolin-7-yl)propanoic acid
CID 82577927
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
ethane;6-ethyl-1,2-benzoxazol-3-amine
CID 143545769
3-(3-ethyl-1,2-oxazol-4-yl)propanoic acid
CID 82597900
3-(fluoromethyl)-1,2-benzoxazole-6-carboxylic acid
CID 84665859

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid?
The IUPAC name of 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid (CID 105473714) is 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid?
The canonical SMILES for 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid is CCc1noc2cc(CCC(=O)O)ccc12.
What is the InChIKey of 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid?
The InChIKey is WTAZGLNEIUWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-10-9-5-3-8(4-6-12(14)15)7-11(9)16-13-10/h3,5,7H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid?
3-(3-ethyl-1,2-benzoxazol-6-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-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid is sourced from PubChem (CID 105473714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).