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

C9H13NO3 — CID 47003039

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)noc1C
InChIInChI=1S/C9H13NO3/c1-4-7(9(11)12)8-5(2)10-13-6(8)3/h7H,4H2,1-3H3,(H,11,12)
InChIKeyNHKXIOWGLNGOSB-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.87
Rot. Bonds3

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

2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid (PubChem CID 47003039) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid
PubChem CID47003039
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)noc1C
InChIInChI=1S/C9H13NO3/c1-4-7(9(11)12)8-5(2)10-13-6(8)3/h7H,4H2,1-3H3,(H,11,12)
InChIKeyNHKXIOWGLNGOSB-UHFFFAOYSA-N
XLogP1.87
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid
CID 162373151
N'-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl]benzohydrazide
CID 95977615
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-1,2-oxazol-3-yl)butanamide
CID 132970595
2-(dimethylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
CID 82398410
2-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol
CID 82406639
N-(4-tert-butyl-1,3-oxazol-2-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)butanamide
CID 138004605
methyl 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]butanoate
CID 115353489
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 95977617
N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)butanamide
CID 154739095
1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856758
2-(2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3-yl)butanoic acid
CID 84780202
methyl 2-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 131448183

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid (CID 47003039) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid is CCC(C(=O)O)c1c(C)noc1C.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid?
The InChIKey is NHKXIOWGLNGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-7(9(11)12)8-5(2)10-13-6(8)3/h7H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid?
2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid is sourced from PubChem (CID 47003039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).