2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid

C13H17FN2O4 — CID 83207204

IUPAC2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
SMILESCC1COC(CO)CN1c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7-6-20-8(5-17)4-16(7)10-3-2-9(14)12(15)11(10)13(18)19/h2-3,7-8,17H,4-6,15H2,1H3,(H,18,19)
InChIKeyMIUCWXXOQXCJJE-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.69
Rot. Bonds3

About 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid

2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid (PubChem CID 83207204) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
PubChem CID83207204
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
SMILESCC1COC(CO)CN1c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7-6-20-8(5-17)4-16(7)10-3-2-9(14)12(15)11(10)13(18)19/h2-3,7-8,17H,4-6,15H2,1H3,(H,18,19)
InChIKeyMIUCWXXOQXCJJE-UHFFFAOYSA-N
XLogP0.69
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid (CID 83207204) is 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid is CC1COC(CO)CN1c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
The InChIKey is MIUCWXXOQXCJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-7-6-20-8(5-17)4-16(7)10-3-2-9(14)12(15)11(10)13(18)19/h2-3,7-8,17H,4-6,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid?
2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid is sourced from PubChem (CID 83207204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).