(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate

C13H15NO4 — CID 58341838

IUPAC(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H15NO4/c1-4-13(2,3)11(15)17-8-5-6-9-10(7-8)18-12(16)14-9/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyVDIPTYHFVRKHKS-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.46
Rot. Bonds3

About (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate

(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate (PubChem CID 58341838) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate
PubChem CID58341838
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H15NO4/c1-4-13(2,3)11(15)17-8-5-6-9-10(7-8)18-12(16)14-9/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyVDIPTYHFVRKHKS-UHFFFAOYSA-N
XLogP2.46
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate (CID 58341838) is (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate?
The InChIKey is VDIPTYHFVRKHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-13(2,3)11(15)17-8-5-6-9-10(7-8)18-12(16)14-9/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate?
(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate has a molecular weight of 249.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58341838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).