[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate

C8H15NO3S — CID 10679764

IUPAC[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-8-5-6-3-2-4-7(8)9-6/h6-9H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyZUSRVCJSHKDQQO-RNJXMRFFSA-N
MW205.28 g/mol
LogP0.25
Rot. Bonds2

About [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate

[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate (PubChem CID 10679764) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
PubChem CID10679764
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-8-5-6-3-2-4-7(8)9-6/h6-9H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyZUSRVCJSHKDQQO-RNJXMRFFSA-N
XLogP0.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate
CID 174523809
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 54191195
(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 10728231
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate
CID 89440836
[(1R,2S)-2-methylcyclohexyl] methanesulfonate
CID 86685285
(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate
CID 101451138
6-azabicyclo[3.1.1]heptane;methanol
CID 169176721
CID 175781698
CID 175781698
(2R)-2-fluoro-3-methyl-9-azabicyclo[3.3.1]nonane
CID 170300771
(3-methoxycyclohexyl) methanesulfonate
CID 104819681

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The IUPAC name of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate (CID 10679764) is [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate.
What is the SMILES notation for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The canonical SMILES for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2.
What is the InChIKey of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The InChIKey is ZUSRVCJSHKDQQO-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13(10,11)12-8-5-6-3-2-4-7(8)9-6/h6-9H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate has a molecular weight of 205.28 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate is sourced from PubChem (CID 10679764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).