2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid

C9H13NO4 — CID 82607420

IUPAC2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C(=O)O)C(C)C)on1
InChIInChI=1S/C9H13NO4/c1-5(2)8(9(11)12)6-4-7(13-3)10-14-6/h4-5,8H,1-3H3,(H,11,12)
InChIKeyQQLDRQAFIXCVFD-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.51
Rot. Bonds4

About 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid

2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid (PubChem CID 82607420) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid
PubChem CID82607420
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C(=O)O)C(C)C)on1
InChIInChI=1S/C9H13NO4/c1-5(2)8(9(11)12)6-4-7(13-3)10-14-6/h4-5,8H,1-3H3,(H,11,12)
InChIKeyQQLDRQAFIXCVFD-UHFFFAOYSA-N
XLogP1.51
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid (CID 82607420) is 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid is COc1cc(C(C(=O)O)C(C)C)on1.
What is the InChIKey of 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid?
The InChIKey is QQLDRQAFIXCVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)8(9(11)12)6-4-7(13-3)10-14-6/h4-5,8H,1-3H3,(H,11,12).
What are the key properties of 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid?
2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid has a molecular weight of 199.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 82607420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).