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

C13H15NO4 — CID 4083989

IUPAC3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)N(CCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C13H15NO4/c1-8-3-4-11-10(7-8)14(6-5-12(15)16)13(17)9(2)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyRZRCGFNZSARKCN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.58
Rot. Bonds3

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

3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 4083989) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID4083989
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)N(CCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C13H15NO4/c1-8-3-4-11-10(7-8)14(6-5-12(15)16)13(17)9(2)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyRZRCGFNZSARKCN-UHFFFAOYSA-N
XLogP1.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)propanamide
CID 15992925
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4695008
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)propanamide
CID 4695006
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 4083989) is 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is Cc1ccc2c(c1)N(CCC(=O)O)C(=O)C(C)O2.
What is the InChIKey of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is RZRCGFNZSARKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-3-4-11-10(7-8)14(6-5-12(15)16)13(17)9(2)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 4083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).