[(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

C10H15NO — CID 100923272

IUPAC[(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESC#C[C@H]1CN2CC[C@H]1C[C@H]2CO
InChIInChI=1S/C10H15NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h1,8-10,12H,3-7H2/t8-,9-,10-/m0/s1
InChIKeyBAROCKUOBIXNNQ-GUBZILKMSA-N
MW165.24 g/mol
LogP0.32
Rot. Bonds1

About [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

[(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 100923272) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID100923272
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name[(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESC#C[C@H]1CN2CC[C@H]1C[C@H]2CO
InChIInChI=1S/C10H15NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h1,8-10,12H,3-7H2/t8-,9-,10-/m0/s1
InChIKeyBAROCKUOBIXNNQ-GUBZILKMSA-N
XLogP0.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol with MolForge

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Related Compounds

2-Quinuclidinemethanol, hydrochloride
CID 113783
(5-Ethylquinuclidin-2-yl)methanol
CID 16213629
(2S,4S,5R)-2-Hydroxymethyl-5-ethylquinuclidine
CID 16213756
(2R,4S,5R)-2-Hydroxymethyl-5-ethylquinuclidine
CID 57375870
1-Azabicyclo[2.2.2]octane-2-methanol
CID 113784
10,11-Didehydro-quincoridine
CID 11943512
2-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol
CID 23201462
[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 124914229
(S)-Quinuclidin-2-ylmethanol
CID 129847794
[(2R)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 139885976
3-Ethynyl-1-azabicyclo[2.2.2]octan-2-ol
CID 141066429
[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol
CID 11943511

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 100923272) is [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is C#C[C@H]1CN2CC[C@H]1C[C@H]2CO.
What is the InChIKey of [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is BAROCKUOBIXNNQ-GUBZILKMSA-N. The full InChI is InChI=1S/C10H15NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h1,8-10,12H,3-7H2/t8-,9-,10-/m0/s1.
What are the key properties of [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
[(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 165.24 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 100923272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).