[(3R)-piperidin-3-yl] trifluoromethanesulfonate

C6H10F3NO3S — CID 98099268

IUPAC[(3R)-piperidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1CCCNC1)C(F)(F)F
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h5,10H,1-4H2/t5-/m1/s1
InChIKeyORJHTTZPYNYHFV-RXMQYKEDSA-N
MW233.21 g/mol
LogP0.60
Rot. Bonds2

About [(3R)-piperidin-3-yl] trifluoromethanesulfonate

[(3R)-piperidin-3-yl] trifluoromethanesulfonate (PubChem CID 98099268) has the molecular formula C6H10F3NO3S and a molecular weight of 233.21 g/mol. Its IUPAC name is [(3R)-piperidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-piperidin-3-yl] trifluoromethanesulfonate
PubChem CID98099268
Molecular FormulaC6H10F3NO3S
Molecular Weight233.21 g/mol
Exact Mass233.03
IUPAC Name[(3R)-piperidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1CCCNC1)C(F)(F)F
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h5,10H,1-4H2/t5-/m1/s1
InChIKeyORJHTTZPYNYHFV-RXMQYKEDSA-N
XLogP0.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-piperidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-piperidin-3-yl] trifluoromethanesulfonate (CID 98099268) is [(3R)-piperidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-piperidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-piperidin-3-yl] trifluoromethanesulfonate is O=S(=O)(O[C@@H]1CCCNC1)C(F)(F)F.
What is the InChIKey of [(3R)-piperidin-3-yl] trifluoromethanesulfonate?
The InChIKey is ORJHTTZPYNYHFV-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h5,10H,1-4H2/t5-/m1/s1.
What are the key properties of [(3R)-piperidin-3-yl] trifluoromethanesulfonate?
[(3R)-piperidin-3-yl] trifluoromethanesulfonate has a molecular weight of 233.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-piperidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 98099268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).