4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid

C9H13NO3 — CID 82407333

IUPAC4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C9H13NO3/c1-5-10-7(9(2,3)4)6(13-5)8(11)12/h1-4H3,(H,11,12)
InChIKeyUKBDBTXHNHWKFN-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.98
Rot. Bonds1

About 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid (PubChem CID 82407333) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
PubChem CID82407333
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C9H13NO3/c1-5-10-7(9(2,3)4)6(13-5)8(11)12/h1-4H3,(H,11,12)
InChIKeyUKBDBTXHNHWKFN-UHFFFAOYSA-N
XLogP1.98
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid (CID 82407333) is 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid is Cc1nc(C(C)(C)C)c(C(=O)O)o1.
What is the InChIKey of 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is UKBDBTXHNHWKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-10-7(9(2,3)4)6(13-5)8(11)12/h1-4H3,(H,11,12).
What are the key properties of 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 82407333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).