3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid

C14H16FNO3 — CID 114267437

IUPAC3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CC3CCC2O3)c(F)c1
InChIInChI=1S/C14H16FNO3/c15-11-6-8(14(17)18)1-3-12(11)16-7-9-5-10-2-4-13(9)19-10/h1,3,6,9-10,13,16H,2,4-5,7H2,(H,17,18)
InChIKeyHKXMRBNDMAXNKI-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.50
Rot. Bonds4

About 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid

3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid (PubChem CID 114267437) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
PubChem CID114267437
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CC3CCC2O3)c(F)c1
InChIInChI=1S/C14H16FNO3/c15-11-6-8(14(17)18)1-3-12(11)16-7-9-5-10-2-4-13(9)19-10/h1,3,6,9-10,13,16H,2,4-5,7H2,(H,17,18)
InChIKeyHKXMRBNDMAXNKI-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid (CID 114267437) is 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2CC3CCC2O3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The InChIKey is HKXMRBNDMAXNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-11-6-8(14(17)18)1-3-12(11)16-7-9-5-10-2-4-13(9)19-10/h1,3,6,9-10,13,16H,2,4-5,7H2,(H,17,18).
What are the key properties of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 114267437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).