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

C8H11NO3 — CID 19786349

IUPAC2-tert-butyl-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)co1
InChIInChI=1S/C8H11NO3/c1-8(2,3)7-9-5(4-12-7)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyGVWUJKRGBRORLJ-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.67
Rot. Bonds1

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

2-tert-butyl-1,3-oxazole-4-carboxylic acid (PubChem CID 19786349) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-tert-butyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,3-oxazole-4-carboxylic acid
PubChem CID19786349
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-tert-butyl-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)co1
InChIInChI=1S/C8H11NO3/c1-8(2,3)7-9-5(4-12-7)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyGVWUJKRGBRORLJ-UHFFFAOYSA-N
XLogP1.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyloxazole-4-carboxylic acid
CID 539404
Ethyl 2-methyl-1,3-oxazole-4-carboxylate
CID 10402496
Methyl 2-methyl-1,3-oxazole-4-carboxylate
CID 10855551
2-Ethyl-1,3-oxazole-4-carboxylic acid
CID 21284955
2-Chloro-1,3-oxazole-4-carboxylic acid
CID 44182043
2-Propyl-1,3-oxazole-4-carboxylic acid
CID 53403815
Ethyl 2-ethynyl-1,3-oxazole-4-carboxylate
CID 11194529
Ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate
CID 10857806
Ethyl 2-vinyloxazole-4-carboxylate
CID 11321177
5-Ethoxy-2-methyl-1,3-oxazole-4-carboxylic acid
CID 12265786
2-(Propan-2-yl)-1,3-oxazole-4-carboxylic acid
CID 14964878
2-(Bromomethyl)-1,3-oxazole-4-carboxylic acid
CID 22003657

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,3-oxazole-4-carboxylic acid (CID 19786349) is 2-tert-butyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,3-oxazole-4-carboxylic acid is CC(C)(C)c1nc(C(=O)O)co1.
What is the InChIKey of 2-tert-butyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is GVWUJKRGBRORLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-8(2,3)7-9-5(4-12-7)6(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 2-tert-butyl-1,3-oxazole-4-carboxylic acid?
2-tert-butyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 19786349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).