3-azabicyclo[3.3.1]nonane-9-carboxylic acid

C9H15NO2 — CID 47003584

IUPAC3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)C1C2CCCC1CNC2
InChIInChI=1S/C9H15NO2/c11-9(12)8-6-2-1-3-7(8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12)
InChIKeyVLRYOFORWCUUGY-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.71
Rot. Bonds1

About 3-azabicyclo[3.3.1]nonane-9-carboxylic acid

3-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 47003584) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID47003584
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)C1C2CCCC1CNC2
InChIInChI=1S/C9H15NO2/c11-9(12)8-6-2-1-3-7(8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12)
InChIKeyVLRYOFORWCUUGY-UHFFFAOYSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 47003584) is 3-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-azabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)C1C2CCCC1CNC2.
What is the InChIKey of 3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is VLRYOFORWCUUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9(12)8-6-2-1-3-7(8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12).
What are the key properties of 3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
3-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 47003584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).