2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid

C15H19NO5 — CID 82338377

IUPAC2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
SMILESCCC1Oc2ccc(CO)cc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C15H19NO5/c1-4-11-13(18)16(15(2,3)14(19)20)10-7-9(8-17)5-6-12(10)21-11/h5-7,11,17H,4,8H2,1-3H3,(H,19,20)
InChIKeyULUYEYQQUXYEET-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.55
Rot. Bonds4

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

2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid (PubChem CID 82338377) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
PubChem CID82338377
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
SMILESCCC1Oc2ccc(CO)cc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C15H19NO5/c1-4-11-13(18)16(15(2,3)14(19)20)10-7-9(8-17)5-6-12(10)21-11/h5-7,11,17H,4,8H2,1-3H3,(H,19,20)
InChIKeyULUYEYQQUXYEET-UHFFFAOYSA-N
XLogP1.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338594
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142781
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313
2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142762
2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142784
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 115133395

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid (CID 82338377) is 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid is CCC1Oc2ccc(CO)cc2N(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
The InChIKey is ULUYEYQQUXYEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-11-13(18)16(15(2,3)14(19)20)10-7-9(8-17)5-6-12(10)21-11/h5-7,11,17H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid?
2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82338377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).