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

C7H8ClNO3 — CID 84662317

IUPAC3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid
SMILESCc1nc(Cl)oc1CCC(=O)O
InChIInChI=1S/C7H8ClNO3/c1-4-5(2-3-6(10)11)12-7(8)9-4/h2-3H2,1H3,(H,10,11)
InChIKeyBASFQVNOKPMTSM-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.65
Rot. Bonds3

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

3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid (PubChem CID 84662317) has the molecular formula C7H8ClNO3 and a molecular weight of 189.60 g/mol. Its IUPAC name is 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid
PubChem CID84662317
Molecular FormulaC7H8ClNO3
Molecular Weight189.60 g/mol
Exact Mass189.02
IUPAC Name3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid
SMILESCc1nc(Cl)oc1CCC(=O)O
InChIInChI=1S/C7H8ClNO3/c1-4-5(2-3-6(10)11)12-7(8)9-4/h2-3H2,1H3,(H,10,11)
InChIKeyBASFQVNOKPMTSM-UHFFFAOYSA-N
XLogP1.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid (CID 84662317) is 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid is Cc1nc(Cl)oc1CCC(=O)O.
What is the InChIKey of 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid?
The InChIKey is BASFQVNOKPMTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3/c1-4-5(2-3-6(10)11)12-7(8)9-4/h2-3H2,1H3,(H,10,11).
What are the key properties of 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid?
3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid has a molecular weight of 189.60 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methyl-1,3-oxazol-5-yl)propanoic acid is sourced from PubChem (CID 84662317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).