3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C15H15BrN2O3 — CID 69287709

IUPAC3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESN#Cc1cc(Br)cc(OC2CC3CCC(C2)N3C(=O)O)c1
InChIInChI=1S/C15H15BrN2O3/c16-10-3-9(8-17)4-13(5-10)21-14-6-11-1-2-12(7-14)18(11)15(19)20/h3-5,11-12,14H,1-2,6-7H2,(H,19,20)
InChIKeyZDCAGHLGBNACLF-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.37
Rot. Bonds2

About 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 69287709) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID69287709
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESN#Cc1cc(Br)cc(OC2CC3CCC(C2)N3C(=O)O)c1
InChIInChI=1S/C15H15BrN2O3/c16-10-3-9(8-17)4-13(5-10)21-14-6-11-1-2-12(7-14)18(11)15(19)20/h3-5,11-12,14H,1-2,6-7H2,(H,19,20)
InChIKeyZDCAGHLGBNACLF-UHFFFAOYSA-N
XLogP3.37
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 69287709) is 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is N#Cc1cc(Br)cc(OC2CC3CCC(C2)N3C(=O)O)c1.
What is the InChIKey of 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ZDCAGHLGBNACLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-10-3-9(8-17)4-13(5-10)21-14-6-11-1-2-12(7-14)18(11)15(19)20/h3-5,11-12,14H,1-2,6-7H2,(H,19,20).
What are the key properties of 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 69287709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).