3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid

C15H18FNO3 — CID 68965270

IUPAC3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
SMILESCN1C2CCCC1(Oc1ccc(C(=O)O)cc1F)CC2
InChIInChI=1S/C15H18FNO3/c1-17-11-3-2-7-15(17,8-6-11)20-13-5-4-10(14(18)19)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyWJUIBEUEADHLOY-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.88
Rot. Bonds3

About 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid

3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid (PubChem CID 68965270) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
PubChem CID68965270
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
SMILESCN1C2CCCC1(Oc1ccc(C(=O)O)cc1F)CC2
InChIInChI=1S/C15H18FNO3/c1-17-11-3-2-7-15(17,8-6-11)20-13-5-4-10(14(18)19)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyWJUIBEUEADHLOY-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid (CID 68965270) is 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid is CN1C2CCCC1(Oc1ccc(C(=O)O)cc1F)CC2.
What is the InChIKey of 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The InChIKey is WJUIBEUEADHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-17-11-3-2-7-15(17,8-6-11)20-13-5-4-10(14(18)19)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid is sourced from PubChem (CID 68965270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).