3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid

C9H12N2O4 — CID 15692970

IUPAC3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C(=O)NC(C)C)c1C(=O)O
InChIInChI=1S/C9H12N2O4/c1-4(2)10-8(12)7-6(9(13)14)5(3)11-15-7/h4H,1-3H3,(H,10,12)(H,13,14)
InChIKeyKRRAHVGVULZROE-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.82
Rot. Bonds3

About 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid

3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 15692970) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID15692970
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C(=O)NC(C)C)c1C(=O)O
InChIInChI=1S/C9H12N2O4/c1-4(2)10-8(12)7-6(9(13)14)5(3)11-15-7/h4H,1-3H3,(H,10,12)(H,13,14)
InChIKeyKRRAHVGVULZROE-UHFFFAOYSA-N
XLogP0.82
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 15692970) is 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid is Cc1noc(C(=O)NC(C)C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is KRRAHVGVULZROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4(2)10-8(12)7-6(9(13)14)5(3)11-15-7/h4H,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 15692970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).