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

C9H17NO3S — CID 87381613

IUPAC[(1S,5S)-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-/m0/s1
InChIKeyHXVWEYSENACNTD-IUCAKERBSA-N
MW219.31 g/mol
LogP0.75
Rot. Bonds2

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

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid (PubChem CID 87381613) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid
PubChem CID87381613
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name[(1S,5S)-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-/m0/s1
InChIKeyHXVWEYSENACNTD-IUCAKERBSA-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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Related Compounds

CID 171937362
CID 171937362
CID 58395041
CID 58395041
CID 58414475
CID 58414475
CID 58959836
CID 58959836
CID 58959888
CID 58959888
CID 68197914
CID 68197914
CID 68240185
CID 68240185
CID 68240363
CID 68240363
CID 76775647
CID 76775647
CID 76779547
CID 76779547
CID 87381614
CID 87381614
CID 89616551
CID 89616551

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
The IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid (CID 87381613) is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid.
What is the SMILES notation for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
The canonical SMILES for [(1S,5S)-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 [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
The InChIKey is HXVWEYSENACNTD-IUCAKERBSA-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-/m0/s1.
What are the key properties of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid?
[(1S,5S)-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 [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonic acid is sourced from PubChem (CID 87381613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).