3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol

C11H17NO — CID 171952558

IUPAC3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC#CCC1(O)CC2CCC(C1)N2
InChIInChI=1S/C11H17NO/c1-2-3-6-11(13)7-9-4-5-10(8-11)12-9/h9-10,12-13H,4-8H2,1H3
InChIKeyAIHMHQTWEPYLNI-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.05
Rot. Bonds1

About 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol

3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171952558) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171952558
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC#CCC1(O)CC2CCC(C1)N2
InChIInChI=1S/C11H17NO/c1-2-3-6-11(13)7-9-4-5-10(8-11)12-9/h9-10,12-13H,4-8H2,1H3
InChIKeyAIHMHQTWEPYLNI-UHFFFAOYSA-N
XLogP1.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.05
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-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol (CID 171952558) is 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol is CC#CCC1(O)CC2CCC(C1)N2.
What is the InChIKey of 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is AIHMHQTWEPYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-6-11(13)7-9-4-5-10(8-11)12-9/h9-10,12-13H,4-8H2,1H3.
What are the key properties of 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol?
3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 179.26 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).