5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid

C12H16N2O4 — CID 15056712

IUPAC5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid
SMILESC=C(C)c1noc(C(=O)NC(C)(C)C)c1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6(2)8-7(11(16)17)9(18-14-8)10(15)13-12(3,4)5/h1H2,2-5H3,(H,13,15)(H,16,17)
InChIKeyKFGSFDDKPKXVBG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.93
Rot. Bonds3

About 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid

5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid (PubChem CID 15056712) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid
PubChem CID15056712
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid
SMILESC=C(C)c1noc(C(=O)NC(C)(C)C)c1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6(2)8-7(11(16)17)9(18-14-8)10(15)13-12(3,4)5/h1H2,2-5H3,(H,13,15)(H,16,17)
InChIKeyKFGSFDDKPKXVBG-UHFFFAOYSA-N
XLogP1.93
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid (CID 15056712) is 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid is C=C(C)c1noc(C(=O)NC(C)(C)C)c1C(=O)O.
What is the InChIKey of 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid?
The InChIKey is KFGSFDDKPKXVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6(2)8-7(11(16)17)9(18-14-8)10(15)13-12(3,4)5/h1H2,2-5H3,(H,13,15)(H,16,17).
What are the key properties of 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid?
5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 15056712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).