[(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate

C12H23NO3S — CID 89339198

IUPAC[(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCCC[C@H]1N1CCCCC1
InChIInChI=1S/C12H23NO3S/c1-17(14,15)16-12-8-4-3-7-11(12)13-9-5-2-6-10-13/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
InChIKeyQJXGLPNTKCDHPC-VXGBXAGGSA-N
MW261.39 g/mol
LogP1.76
Rot. Bonds3

About [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate

[(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate (PubChem CID 89339198) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate
PubChem CID89339198
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name[(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCCC[C@H]1N1CCCCC1
InChIInChI=1S/C12H23NO3S/c1-17(14,15)16-12-8-4-3-7-11(12)13-9-5-2-6-10-13/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
InChIKeyQJXGLPNTKCDHPC-VXGBXAGGSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.76
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 [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate (CID 89339198) is [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate is CS(=O)(=O)O[C@@H]1CCCC[C@H]1N1CCCCC1.
What is the InChIKey of [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate?
The InChIKey is QJXGLPNTKCDHPC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-17(14,15)16-12-8-4-3-7-11(12)13-9-5-2-6-10-13/h11-12H,2-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate?
[(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate has a molecular weight of 261.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-piperidin-1-ylcyclohexyl] methanesulfonate is sourced from PubChem (CID 89339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).