3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C8H14N2O2 — CID 69144531

IUPAC3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CNC2
InChIInChI=1S/C8H14N2O2/c11-8(12)10-6-2-1-3-7(10)5-9-4-6/h6-7,9H,1-5H2,(H,11,12)
InChIKeyOCPWRMGASMILJT-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.49
Rot. Bonds

About 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 69144531) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID69144531
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CNC2
InChIInChI=1S/C8H14N2O2/c11-8(12)10-6-2-1-3-7(10)5-9-4-6/h6-7,9H,1-5H2,(H,11,12)
InChIKeyOCPWRMGASMILJT-UHFFFAOYSA-N
XLogP0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 69144531) is 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)N1C2CCCC1CNC2.
What is the InChIKey of 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is OCPWRMGASMILJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)10-6-2-1-3-7(10)5-9-4-6/h6-7,9H,1-5H2,(H,11,12).
What are the key properties of 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 69144531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).