3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

C7H13N3O2 — CID 154388171

IUPAC3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CNCC(C1)N2
InChIInChI=1S/C7H13N3O2/c11-7(12)10-3-5-1-8-2-6(4-10)9-5/h5-6,8-9H,1-4H2,(H,11,12)
InChIKeyUTMCNQPKBBHRPR-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.09
Rot. Bonds

About 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 154388171) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID154388171
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CNCC(C1)N2
InChIInChI=1S/C7H13N3O2/c11-7(12)10-3-5-1-8-2-6(4-10)9-5/h5-6,8-9H,1-4H2,(H,11,12)
InChIKeyUTMCNQPKBBHRPR-UHFFFAOYSA-N
XLogP-1.09
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 154388171) is 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)N1CC2CNCC(C1)N2.
What is the InChIKey of 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is UTMCNQPKBBHRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c11-7(12)10-3-5-1-8-2-6(4-10)9-5/h5-6,8-9H,1-4H2,(H,11,12).
What are the key properties of 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -1.09, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 154388171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).