2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid

C11H11FN2O3 — CID 83842670

IUPAC2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-11(2,9(15)16)14-10-13-7-5-6(12)3-4-8(7)17-10/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyWZDLDBOVEPMLMB-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.24
Rot. Bonds3

About 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid

2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid (PubChem CID 83842670) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
PubChem CID83842670
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-11(2,9(15)16)14-10-13-7-5-6(12)3-4-8(7)17-10/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyWZDLDBOVEPMLMB-UHFFFAOYSA-N
XLogP2.24
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid (CID 83842670) is 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid is CC(C)(Nc1nc2cc(F)ccc2o1)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is WZDLDBOVEPMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-11(2,9(15)16)14-10-13-7-5-6(12)3-4-8(7)17-10/h3-5H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid?
2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 238.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 83842670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).