2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

C16H19NO5 — CID 82022039

IUPAC2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)Oc2ccc(C(C)=O)cc21
InChIInChI=1S/C16H19NO5/c1-5-11(14(19)20)17-12-8-10(9(2)18)6-7-13(12)22-16(3,4)15(17)21/h6-8,11H,5H2,1-4H3,(H,19,20)
InChIKeyUCEZAZGKTNEJMY-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.26
Rot. Bonds4

About 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82022039) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82022039
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)Oc2ccc(C(C)=O)cc21
InChIInChI=1S/C16H19NO5/c1-5-11(14(19)20)17-12-8-10(9(2)18)6-7-13(12)22-16(3,4)15(17)21/h6-8,11H,5H2,1-4H3,(H,19,20)
InChIKeyUCEZAZGKTNEJMY-UHFFFAOYSA-N
XLogP2.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 163726716
6-acetyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816433
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 70837441
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 82022039) is 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1C(=O)C(C)(C)Oc2ccc(C(C)=O)cc21.
What is the InChIKey of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is UCEZAZGKTNEJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-5-11(14(19)20)17-12-8-10(9(2)18)6-7-13(12)22-16(3,4)15(17)21/h6-8,11H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).