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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Related Compounds

3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 142316652
3,8-diazabicyclo[3.2.1]octan-8-yl(piperidin-1-yl)methanone
CID 175882005
9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 18911
3,9-diazabicyclo[3.3.1]nonan-9-amine
CID 155383691
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 153292491
3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
CID 175801710
piperidine-1,2,6-tricarboxylic acid
CID 22987898
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154014382
(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 170305381
9-azabicyclo[3.3.1]non-2-ene-9-carboxylic acid
CID 90419665
1-(azetidin-3-yl)piperidine-4-carboxylic acid
CID 146155819

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).