3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol

C10H17NO — CID 175062754

IUPAC3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol
SMILESOCC=C[C@H]1CN2CCC1CC2
InChIInChI=1S/C10H17NO/c12-7-1-2-10-8-11-5-3-9(10)4-6-11/h1-2,9-10,12H,3-8H2/t10-/m0/s1
InChIKeyXUHNEKRVJKFCHR-JTQLQIEISA-N
MW167.25 g/mol
LogP0.88
Rot. Bonds2

About 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol

3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol (PubChem CID 175062754) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol
PubChem CID175062754
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol
SMILESOCC=C[C@H]1CN2CCC1CC2
InChIInChI=1S/C10H17NO/c12-7-1-2-10-8-11-5-3-9(10)4-6-11/h1-2,9-10,12H,3-8H2/t10-/m0/s1
InChIKeyXUHNEKRVJKFCHR-JTQLQIEISA-N
XLogP0.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(1S,2S)-2-[(E)-3-hydroxyprop-1-enyl]cyclopropyl]prop-2-en-1-ol
CID 10855687
(3S,4R)-1-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 93499420
3-cyclobutylprop-2-en-1-ol
CID 54225571
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]ethanol
CID 101160976
3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
CID 19432884
3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
CID 19703121
(3R)-3-bromo-1-azabicyclo[2.2.2]octane
CID 51885065
3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19798332
[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
methane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 158724020

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol?
The IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol (CID 175062754) is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol.
What is the SMILES notation for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol?
The canonical SMILES for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol is OCC=C[C@H]1CN2CCC1CC2.
What is the InChIKey of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol?
The InChIKey is XUHNEKRVJKFCHR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17NO/c12-7-1-2-10-8-11-5-3-9(10)4-6-11/h1-2,9-10,12H,3-8H2/t10-/m0/s1.
What are the key properties of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol?
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol has a molecular weight of 167.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-en-1-ol is sourced from PubChem (CID 175062754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).