4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid

C8H11NO3 — CID 64982642

IUPAC4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(C(C)C)oc1C(=O)O
InChIInChI=1S/C8H11NO3/c1-4(2)7-9-5(3)6(12-7)8(10)11/h4H,1-3H3,(H,10,11)
InChIKeyVTWAJTGRBAZVFC-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.80
Rot. Bonds2

About 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid

4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 64982642) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID64982642
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(C(C)C)oc1C(=O)O
InChIInChI=1S/C8H11NO3/c1-4(2)7-9-5(3)6(12-7)8(10)11/h4H,1-3H3,(H,10,11)
InChIKeyVTWAJTGRBAZVFC-UHFFFAOYSA-N
XLogP1.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 64982642) is 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid is Cc1nc(C(C)C)oc1C(=O)O.
What is the InChIKey of 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is VTWAJTGRBAZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4(2)7-9-5(3)6(12-7)8(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid?
4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 64982642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).