[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride

C9H18ClNO3S — CID 71550960

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC[C@H]1CN2CCC1CC2.Cl
InChIInChI=1S/C9H17NO3S.ClH/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-7H2,1H3;1H/t9-;/m1./s1
InChIKeyRNFJXIBMWZZPIX-SBSPUUFOSA-N
MW255.77 g/mol
LogP0.73
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride (PubChem CID 71550960) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride
PubChem CID71550960
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC[C@H]1CN2CCC1CC2.Cl
InChIInChI=1S/C9H17NO3S.ClH/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-7H2,1H3;1H/t9-;/m1./s1
InChIKeyRNFJXIBMWZZPIX-SBSPUUFOSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride (CID 71550960) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride is CS(=O)(=O)OC[C@H]1CN2CCC1CC2.Cl.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride?
The InChIKey is RNFJXIBMWZZPIX-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H17NO3S.ClH/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-7H2,1H3;1H/t9-;/m1./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride has a molecular weight of 255.77 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate;hydrochloride is sourced from PubChem (CID 71550960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).