(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid

C9H15NO2 — CID 101178675

IUPAC(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CCCC[C@H]1N2
InChIInChI=1S/C9H15NO2/c11-9(12)7-5-6-3-1-2-4-8(7)10-6/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeySHQWNBAHNXFEOG-BIIVOSGPSA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds1

About (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid

(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid (PubChem CID 101178675) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid
PubChem CID101178675
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CCCC[C@H]1N2
InChIInChI=1S/C9H15NO2/c11-9(12)7-5-6-3-1-2-4-8(7)10-6/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeySHQWNBAHNXFEOG-BIIVOSGPSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid?
The IUPAC name of (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid (CID 101178675) is (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid?
The canonical SMILES for (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid is O=C(O)[C@H]1C[C@@H]2CCCC[C@H]1N2.
What is the InChIKey of (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid?
The InChIKey is SHQWNBAHNXFEOG-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9(12)7-5-6-3-1-2-4-8(7)10-6/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8+/m0/s1.
What are the key properties of (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid?
(1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-9-azabicyclo[4.2.1]nonane-7-carboxylic acid is sourced from PubChem (CID 101178675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).