3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid

C8H11NO3 — CID 4621886

IUPAC3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid
SMILESCc1onc(CCC(=O)O)c1C
InChIInChI=1S/C8H11NO3/c1-5-6(2)12-9-7(5)3-4-8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyPMXGQBMWPNTCIT-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.31
Rot. Bonds3

About 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid

3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid (PubChem CID 4621886) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid
PubChem CID4621886
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid
SMILESCc1onc(CCC(=O)O)c1C
InChIInChI=1S/C8H11NO3/c1-5-6(2)12-9-7(5)3-4-8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyPMXGQBMWPNTCIT-UHFFFAOYSA-N
XLogP1.31
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid (CID 4621886) is 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid is Cc1onc(CCC(=O)O)c1C.
What is the InChIKey of 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid?
The InChIKey is PMXGQBMWPNTCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-6(2)12-9-7(5)3-4-8(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid?
3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 4621886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).