2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid

C12H17NO4 — CID 115043050

IUPAC2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C2CCOC2)c(C(=O)O)o1
InChIInChI=1S/C12H17NO4/c1-12(2,3)11-13-8(7-4-5-16-6-7)9(17-11)10(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyWUXHUULZDQLIRP-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.17
Rot. Bonds2

About 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid

2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 115043050) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID115043050
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C2CCOC2)c(C(=O)O)o1
InChIInChI=1S/C12H17NO4/c1-12(2,3)11-13-8(7-4-5-16-6-7)9(17-11)10(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyWUXHUULZDQLIRP-UHFFFAOYSA-N
XLogP2.17
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114374176
4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 115051291
4-ethyl-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 104842551
2,4-dicyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114374227
2-cyclopropyl-4-(oxolan-3-yl)-1,3-thiazole-5-carboxylic acid
CID 115043101
4-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-5-carboxylic acid
CID 125454593
4-(aminomethyl)-2-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 115059896
4-cyclopropyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 103311248
4-cyclopropyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 82400587
5-methyl-2-(oxolan-3-yl)-1H-imidazole-4-carboxylic acid
CID 115020549
1-[5-methyl-4-(oxolan-3-yl)-1,3-thiazol-2-yl]ethanone
CID 130503595
2-tert-butyl-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374559

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid (CID 115043050) is 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid is CC(C)(C)c1nc(C2CCOC2)c(C(=O)O)o1.
What is the InChIKey of 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is WUXHUULZDQLIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)11-13-8(7-4-5-16-6-7)9(17-11)10(14)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid?
2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 115043050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).