3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid

C13H15NO4 — CID 116990883

IUPAC3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
SMILESCC(C)(CC(=O)O)C1Oc2ccccc2NC1=O
InChIInChI=1S/C13H15NO4/c1-13(2,7-10(15)16)11-12(17)14-8-5-3-4-6-9(8)18-11/h3-6,11H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBFYFOQBXYJNXAA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.89
Rot. Bonds3

About 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid

3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid (PubChem CID 116990883) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
PubChem CID116990883
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid
SMILESCC(C)(CC(=O)O)C1Oc2ccccc2NC1=O
InChIInChI=1S/C13H15NO4/c1-13(2,7-10(15)16)11-12(17)14-8-5-3-4-6-9(8)18-11/h3-6,11H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBFYFOQBXYJNXAA-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid (CID 116990883) is 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid is CC(C)(CC(=O)O)C1Oc2ccccc2NC1=O.
What is the InChIKey of 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid?
The InChIKey is BFYFOQBXYJNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,7-10(15)16)11-12(17)14-8-5-3-4-6-9(8)18-11/h3-6,11H,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid?
3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-oxo-4H-1,4-benzoxazin-2-yl)butanoic acid is sourced from PubChem (CID 116990883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).