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

C9H17NO3S — CID 87388854

IUPAC[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
SMILESCN1[C@H]2CC[C@H]1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyJDDPSVBBPCQWAL-YUMQZZPRSA-N
MW219.31 g/mol
LogP0.59
Rot. Bonds2

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

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate (PubChem CID 87388854) 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] methanesulfonate.

Molecular Properties

Compound Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
PubChem CID87388854
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
SMILESCN1[C@H]2CC[C@H]1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyJDDPSVBBPCQWAL-YUMQZZPRSA-N
XLogP0.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.59
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 [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate (CID 87388854) is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate.
What is the SMILES notation for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The canonical SMILES for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate is CN1[C@H]2CC[C@H]1CC(OS(C)(=O)=O)C2.
What is the InChIKey of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
The InChIKey is JDDPSVBBPCQWAL-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate?
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate has a molecular weight of 219.31 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate is sourced from PubChem (CID 87388854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).