4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid

C13H19NO2S — CID 116968718

IUPAC4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C2CCC2)cs1
InChIInChI=1S/C13H19NO2S/c1-13(2,7-12(15)16)6-11-14-10(8-17-11)9-4-3-5-9/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyPGLQQTKQOKUJJB-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.45
Rot. Bonds5

About 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid

4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 116968718) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID116968718
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C2CCC2)cs1
InChIInChI=1S/C13H19NO2S/c1-13(2,7-12(15)16)6-11-14-10(8-17-11)9-4-3-5-9/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyPGLQQTKQOKUJJB-UHFFFAOYSA-N
XLogP3.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
CID 116968711
1-(4-cyclopentyl-1,3-thiazol-2-yl)-N,2-dimethylpropan-2-amine
CID 116968800
4-cyclobutyl-1,3-thiazole-2-carboxylic acid
CID 86646410
3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methylbutanoic acid
CID 116894237
2-(2-chloroethyl)-4-cyclobutyl-1,3-thiazole
CID 116965575
2-(bromomethyl)-4-cyclopentyl-1,3-thiazole
CID 116970375
2-(4-cyclobutyl-1,3-thiazol-2-yl)acetonitrile
CID 116966310
4-cyclohexyl-2-propyl-1,3-thiazole
CID 130157916
3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid
CID 116969836
2-[(4-cyclobutyl-1,3-thiazol-2-yl)methyl]-3-methylbutan-1-ol
CID 116969693
3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965771
2-(3-chloropropyl)-4-cyclobutyl-1,3-thiazole
CID 116968630

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid (CID 116968718) is 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc(C2CCC2)cs1.
What is the InChIKey of 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is PGLQQTKQOKUJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,7-12(15)16)6-11-14-10(8-17-11)9-4-3-5-9/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 253.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116968718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).