3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid

C11H15NO2 — CID 161003909

IUPAC3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid
SMILESC#CC1CC2(CCCC2)NC1C(=O)O
InChIInChI=1S/C11H15NO2/c1-2-8-7-11(5-3-4-6-11)12-9(8)10(13)14/h1,8-9,12H,3-7H2,(H,13,14)
InChIKeyZWOSKQHQPUOUNI-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.00
Rot. Bonds1

About 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid

3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid (PubChem CID 161003909) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid
PubChem CID161003909
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid
SMILESC#CC1CC2(CCCC2)NC1C(=O)O
InChIInChI=1S/C11H15NO2/c1-2-8-7-11(5-3-4-6-11)12-9(8)10(13)14/h1,8-9,12H,3-7H2,(H,13,14)
InChIKeyZWOSKQHQPUOUNI-UHFFFAOYSA-N
XLogP1.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid?
The IUPAC name of 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid (CID 161003909) is 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid.
What is the SMILES notation for 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid?
The canonical SMILES for 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid is C#CC1CC2(CCCC2)NC1C(=O)O.
What is the InChIKey of 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid?
The InChIKey is ZWOSKQHQPUOUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-8-7-11(5-3-4-6-11)12-9(8)10(13)14/h1,8-9,12H,3-7H2,(H,13,14).
What are the key properties of 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid?
3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid has a molecular weight of 193.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-azaspiro[4.4]nonane-2-carboxylic acid is sourced from PubChem (CID 161003909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).