[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate

C9H17NO3S — CID 11138621

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN2CCC1CC2
InChIInChI=1S/C9H17NO3S/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyKLWDMUGIYPJYEI-VIFPVBQESA-N
MW219.31 g/mol
LogP0.30
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate (PubChem CID 11138621) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate
PubChem CID11138621
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN2CCC1CC2
InChIInChI=1S/C9H17NO3S/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyKLWDMUGIYPJYEI-VIFPVBQESA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Azabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate
CID 9794450
1-Azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride
CID 10858076
2-(1-Azabicyclo[2.2.2]octan-4-yl)ethyl methanesulfonate
CID 21480747
(1-Pentylpiperidin-3-yl)methyl methanesulfonate
CID 53867908
(1-Methylpiperidin-3-yl)methyl methanesulfonate
CID 60006764
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate
CID 71550961
[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate
CID 73011262
[(3S)-1-ethylpiperidin-3-yl]methyl methanesulfonate
CID 73011263
1-Azabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate;hydrochloride
CID 78108644
Lithium;1-azabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate;butane
CID 88156329
(1-Ethylpiperidin-3-yl)methyl methanesulfonate
CID 91988947
(2-Methyl-1-azabicyclo[2.2.2]octan-2-yl) methanesulfonate
CID 140387034

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate (CID 11138621) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate?
The InChIKey is KLWDMUGIYPJYEI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO3S/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10/h8-9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate has a molecular weight of 219.31 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate is sourced from PubChem (CID 11138621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).