4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid

C11H17NO4 — CID 114373631

IUPAC4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)OCc1nc(C(C)C)c(C(=O)O)o1
InChIInChI=1S/C11H17NO4/c1-6(2)9-10(11(13)14)16-8(12-9)5-15-7(3)4/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeyFQXLPGPWKRQBTP-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.42
Rot. Bonds5

About 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid

4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373631) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373631
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)OCc1nc(C(C)C)c(C(=O)O)o1
InChIInChI=1S/C11H17NO4/c1-6(2)9-10(11(13)14)16-8(12-9)5-15-7(3)4/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeyFQXLPGPWKRQBTP-UHFFFAOYSA-N
XLogP2.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid (CID 114373631) is 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid is CC(C)OCc1nc(C(C)C)c(C(=O)O)o1.
What is the InChIKey of 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is FQXLPGPWKRQBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6(2)9-10(11(13)14)16-8(12-9)5-15-7(3)4/h6-7H,5H2,1-4H3,(H,13,14).
What are the key properties of 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid?
4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).