9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid

C11H18N4O2 — CID 154017771

IUPAC9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILES[N-]=[N+]=NC1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/C11H18N4O2/c12-14-13-9-1-3-11(4-2-9)5-7-15(8-6-11)10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyAEKOPLWETINHHU-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.00
Rot. Bonds1

About 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid

9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 154017771) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID154017771
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILES[N-]=[N+]=NC1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/C11H18N4O2/c12-14-13-9-1-3-11(4-2-9)5-7-15(8-6-11)10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyAEKOPLWETINHHU-UHFFFAOYSA-N
XLogP3.00
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 154017771) is 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid is [N-]=[N+]=NC1CCC2(CC1)CCN(C(=O)O)CC2.
What is the InChIKey of 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is AEKOPLWETINHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c12-14-13-9-1-3-11(4-2-9)5-7-15(8-6-11)10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azido-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 154017771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).