[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate

C8H14F3NO3S — CID 58177325

IUPAC[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
SMILESCN1C[C@@H](OS(C)(=O)=O)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H14F3NO3S/c1-12-4-6(8(9,10)11)3-7(5-12)15-16(2,13)14/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyXDKVBKYUPVCWES-RQJHMYQMSA-N
MW261.26 g/mol
LogP0.85
Rot. Bonds2

About [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate

[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate (PubChem CID 58177325) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
PubChem CID58177325
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
SMILESCN1C[C@@H](OS(C)(=O)=O)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H14F3NO3S/c1-12-4-6(8(9,10)11)3-7(5-12)15-16(2,13)14/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyXDKVBKYUPVCWES-RQJHMYQMSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.85
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 [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
The IUPAC name of [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate (CID 58177325) is [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate is CN1C[C@@H](OS(C)(=O)=O)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
The InChIKey is XDKVBKYUPVCWES-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-12-4-6(8(9,10)11)3-7(5-12)15-16(2,13)14/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate?
[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate has a molecular weight of 261.26 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 58177325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).