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

C15H18FNO3 — CID 68965504

IUPAC2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
SMILESCN1C2CCCC1(Oc1ccc(C(=O)O)c(F)c1)CC2
InChIInChI=1S/C15H18FNO3/c1-17-10-3-2-7-15(17,8-6-10)20-11-4-5-12(14(18)19)13(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyRGBCTBBOLLCUFA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.88
Rot. Bonds3

About 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid

2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid (PubChem CID 68965504) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
PubChem CID68965504
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
SMILESCN1C2CCCC1(Oc1ccc(C(=O)O)c(F)c1)CC2
InChIInChI=1S/C15H18FNO3/c1-17-10-3-2-7-15(17,8-6-10)20-11-4-5-12(14(18)19)13(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyRGBCTBBOLLCUFA-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 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid (CID 68965504) is 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid is CN1C2CCCC1(Oc1ccc(C(=O)O)c(F)c1)CC2.
What is the InChIKey of 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The InChIKey is RGBCTBBOLLCUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-17-10-3-2-7-15(17,8-6-10)20-11-4-5-12(14(18)19)13(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
2-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 2-fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid is sourced from PubChem (CID 68965504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).