3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid

C8H15N3O2 — CID 163364338

IUPAC3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESNC1CN2CCC1C(N)C2C(=O)O
InChIInChI=1S/C8H15N3O2/c9-5-3-11-2-1-4(5)6(10)7(11)8(12)13/h4-7H,1-3,9-10H2,(H,12,13)
InChIKeyQCRVKZDUMKJDLC-UHFFFAOYSA-N
MW185.23 g/mol
LogP-1.57
Rot. Bonds1

About 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid

3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 163364338) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID163364338
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESNC1CN2CCC1C(N)C2C(=O)O
InChIInChI=1S/C8H15N3O2/c9-5-3-11-2-1-4(5)6(10)7(11)8(12)13/h4-7H,1-3,9-10H2,(H,12,13)
InChIKeyQCRVKZDUMKJDLC-UHFFFAOYSA-N
XLogP-1.57
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 163364338) is 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid is NC1CN2CCC1C(N)C2C(=O)O.
What is the InChIKey of 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QCRVKZDUMKJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c9-5-3-11-2-1-4(5)6(10)7(11)8(12)13/h4-7H,1-3,9-10H2,(H,12,13).
What are the key properties of 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 185.23 g/mol, XLogP of -1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 163364338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).