[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid

C9H17NO3S — CID 87381614

IUPAC[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid
SMILESCN1[C@@H]2CC[C@@H]1CC(CS(=O)(=O)O)C2
InChIInChI=1S/C9H17NO3S/c1-10-8-2-3-9(10)5-7(4-8)6-14(11,12)13/h7-9H,2-6H2,1H3,(H,11,12,13)/t8-,9-/m1/s1
InChIKeyHXVWEYSENACNTD-RKDXNWHRSA-N
MW219.31 g/mol
LogP0.75
Rot. Bonds2

About [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid

[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid (PubChem CID 87381614) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid
PubChem CID87381614
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid
SMILESCN1[C@@H]2CC[C@@H]1CC(CS(=O)(=O)O)C2
InChIInChI=1S/C9H17NO3S/c1-10-8-2-3-9(10)5-7(4-8)6-14(11,12)13/h7-9H,2-6H2,1H3,(H,11,12,13)/t8-,9-/m1/s1
InChIKeyHXVWEYSENACNTD-RKDXNWHRSA-N
XLogP0.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
The IUPAC name of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid (CID 87381614) is [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid.
What is the SMILES notation for [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
The canonical SMILES for [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid is CN1[C@@H]2CC[C@@H]1CC(CS(=O)(=O)O)C2.
What is the InChIKey of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
The InChIKey is HXVWEYSENACNTD-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-10-8-2-3-9(10)5-7(4-8)6-14(11,12)13/h7-9H,2-6H2,1H3,(H,11,12,13)/t8-,9-/m1/s1.
What are the key properties of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid is sourced from PubChem (CID 87381614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).