2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

C16H21NO4 — CID 82142762

IUPAC2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCCc1ccc2c(c1)N(C(C)(C)C(=O)O)C(=O)C(C)(C)O2
InChIInChI=1S/C16H21NO4/c1-6-10-7-8-12-11(9-10)17(15(2,3)14(19)20)13(18)16(4,5)21-12/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyRAWAGPOZMSECJY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.62
Rot. Bonds3

About 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (PubChem CID 82142762) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
PubChem CID82142762
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCCc1ccc2c(c1)N(C(C)(C)C(=O)O)C(=O)C(C)(C)O2
InChIInChI=1S/C16H21NO4/c1-6-10-7-8-12-11(9-10)17(15(2,3)14(19)20)13(18)16(4,5)21-12/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyRAWAGPOZMSECJY-UHFFFAOYSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (CID 82142762) is 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is CCc1ccc2c(c1)N(C(C)(C)C(=O)O)C(=O)C(C)(C)O2.
What is the InChIKey of 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The InChIKey is RAWAGPOZMSECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-6-10-7-8-12-11(9-10)17(15(2,3)14(19)20)13(18)16(4,5)21-12/h7-9H,6H2,1-5H3,(H,19,20).
What are the key properties of 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82142762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).