3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid

C11H11NO4 — CID 105477082

IUPAC3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid
SMILESCOc1cccc2c(CCC(=O)O)onc12
InChIInChI=1S/C11H11NO4/c1-15-9-4-2-3-7-8(5-6-10(13)14)16-12-11(7)9/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyBWLRAQCARNHETM-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.85
Rot. Bonds4

About 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid

3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid (PubChem CID 105477082) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid
PubChem CID105477082
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid
SMILESCOc1cccc2c(CCC(=O)O)onc12
InChIInChI=1S/C11H11NO4/c1-15-9-4-2-3-7-8(5-6-10(13)14)16-12-11(7)9/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyBWLRAQCARNHETM-UHFFFAOYSA-N
XLogP1.85
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid
CID 105457150
2-(7-methoxy-2,1-benzoxazol-3-yl)-N-methylethanamine
CID 105458924
3-bromo-7-methoxy-2,1-benzoxazole
CID 105485119
3-[5-(2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302130
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-(2-acetamido-3-methoxyphenyl)propanoic acid
CID 105498839
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
8-methoxyquinazoline-4-carboxylic acid
CID 105455920
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid (CID 105477082) is 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid is COc1cccc2c(CCC(=O)O)onc12.
What is the InChIKey of 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid?
The InChIKey is BWLRAQCARNHETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-9-4-2-3-7-8(5-6-10(13)14)16-12-11(7)9/h2-4H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid?
3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2,1-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 105477082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).