2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid

C10H15NO5 — CID 79792734

IUPAC2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-10(2,9(13)14)11-8(12)7-6-15-4-5-16-7/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXFQJGFZJOARYTI-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.24
Rot. Bonds4

About 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid

2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid (PubChem CID 79792734) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid
PubChem CID79792734
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-10(2,9(13)14)11-8(12)7-6-15-4-5-16-7/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXFQJGFZJOARYTI-UHFFFAOYSA-N
XLogP0.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid (CID 79792734) is 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)C1=COCCO1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid?
The InChIKey is XFQJGFZJOARYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-10(2,9(13)14)11-8(12)7-6-15-4-5-16-7/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid?
2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79792734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).