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

C7H9NO4 — CID 18678856

IUPAC2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1conc1CO
InChIInChI=1S/C7H9NO4/c1-4(7(10)11)5-3-12-8-6(5)2-9/h3-4,9H,2H2,1H3,(H,10,11)
InChIKeyBCIZLPWQBRFNNN-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.35
Rot. Bonds3

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

2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid (PubChem CID 18678856) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid
PubChem CID18678856
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1conc1CO
InChIInChI=1S/C7H9NO4/c1-4(7(10)11)5-3-12-8-6(5)2-9/h3-4,9H,2H2,1H3,(H,10,11)
InChIKeyBCIZLPWQBRFNNN-UHFFFAOYSA-N
XLogP0.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid (CID 18678856) is 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid is CC(C(=O)O)c1conc1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid?
The InChIKey is BCIZLPWQBRFNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-4(7(10)11)5-3-12-8-6(5)2-9/h3-4,9H,2H2,1H3,(H,10,11).
What are the key properties of 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid?
2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid has a molecular weight of 171.15 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-1,2-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 18678856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).