3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid

C13H13NO3 — CID 105489118

IUPAC3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid
SMILESCc1nc(-c2ccccc2CCC(=O)O)co1
InChIInChI=1S/C13H13NO3/c1-9-14-12(8-17-9)11-5-3-2-4-10(11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyNFXNIURMGYYJSQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.67
Rot. Bonds4

About 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid

3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid (PubChem CID 105489118) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid
PubChem CID105489118
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid
SMILESCc1nc(-c2ccccc2CCC(=O)O)co1
InChIInChI=1S/C13H13NO3/c1-9-14-12(8-17-9)11-5-3-2-4-10(11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyNFXNIURMGYYJSQ-UHFFFAOYSA-N
XLogP2.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid (CID 105489118) is 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid is Cc1nc(-c2ccccc2CCC(=O)O)co1.
What is the InChIKey of 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid?
The InChIKey is NFXNIURMGYYJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-14-12(8-17-9)11-5-3-2-4-10(11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid?
3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 105489118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).