2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid

C13H15FN2O3 — CID 83206094

IUPAC2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
SMILESNc1c(F)ccc(NC2CC3CCC2O3)c1C(=O)O
InChIInChI=1S/C13H15FN2O3/c14-7-2-3-8(11(12(7)15)13(17)18)16-9-5-6-1-4-10(9)19-6/h2-3,6,9-10,16H,1,4-5,15H2,(H,17,18)
InChIKeyYXKPHRISWNJVRV-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.84
Rot. Bonds3

About 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid

2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid (PubChem CID 83206094) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
PubChem CID83206094
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
SMILESNc1c(F)ccc(NC2CC3CCC2O3)c1C(=O)O
InChIInChI=1S/C13H15FN2O3/c14-7-2-3-8(11(12(7)15)13(17)18)16-9-5-6-1-4-10(9)19-6/h2-3,6,9-10,16H,1,4-5,15H2,(H,17,18)
InChIKeyYXKPHRISWNJVRV-UHFFFAOYSA-N
XLogP1.84
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid (CID 83206094) is 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid is Nc1c(F)ccc(NC2CC3CCC2O3)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The InChIKey is YXKPHRISWNJVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-7-2-3-8(11(12(7)15)13(17)18)16-9-5-6-1-4-10(9)19-6/h2-3,6,9-10,16H,1,4-5,15H2,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid is sourced from PubChem (CID 83206094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).