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

C11H11NO3 — CID 105457077

IUPAC3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid
SMILESCc1onc2ccc(CCC(=O)O)cc12
InChIInChI=1S/C11H11NO3/c1-7-9-6-8(3-5-11(13)14)2-4-10(9)12-15-7/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeyVNZDDPWFIMQIBV-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.15
Rot. Bonds3

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

3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid (PubChem CID 105457077) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid
PubChem CID105457077
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid
SMILESCc1onc2ccc(CCC(=O)O)cc12
InChIInChI=1S/C11H11NO3/c1-7-9-6-8(3-5-11(13)14)2-4-10(9)12-15-7/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeyVNZDDPWFIMQIBV-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
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3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
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3-(2,4-dimethylquinolin-7-yl)propanoic acid
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3-(3-methylquinolin-6-yl)propanoic acid
CID 83886586
2-(5-methyl-2,1-benzoxazol-3-yl)acetic acid
CID 105444721
3-(4-chloro-2-methylquinolin-7-yl)propanoic acid
CID 82578031
3-(3-formyl-4-trimethylsilyloxyphenyl)propanoic acid
CID 167737995
3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
CID 102396278
3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid
CID 4621886
3-(3-amino-4-methylphenyl)propanoic acid
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3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid (CID 105457077) is 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid is Cc1onc2ccc(CCC(=O)O)cc12.
What is the InChIKey of 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid?
The InChIKey is VNZDDPWFIMQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-9-6-8(3-5-11(13)14)2-4-10(9)12-15-7/h2,4,6H,3,5H2,1H3,(H,13,14).
What are the key properties of 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid?
3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid has a molecular weight of 205.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 105457077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).