[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate

C15H18F3NO3S — CID 15288845

IUPAC[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESC=CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO3S/c1-2-8-19-9-4-6-13(11-19)12-5-3-7-14(10-12)22-23(20,21)15(16,17)18/h2-3,5,7,10,13H,1,4,6,8-9,11H2/t13-/m1/s1
InChIKeyPQTJGYCQWDORKG-CYBMUJFWSA-N
MW349.37 g/mol
LogP3.28
Rot. Bonds5

About [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate

[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 15288845) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID15288845
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESC=CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO3S/c1-2-8-19-9-4-6-13(11-19)12-5-3-7-14(10-12)22-23(20,21)15(16,17)18/h2-3,5,7,10,13H,1,4,6,8-9,11H2/t13-/m1/s1
InChIKeyPQTJGYCQWDORKG-CYBMUJFWSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (CID 15288845) is [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is C=CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1.
What is the InChIKey of [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is PQTJGYCQWDORKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-2-8-19-9-4-6-13(11-19)12-5-3-7-14(10-12)22-23(20,21)15(16,17)18/h2-3,5,7,10,13H,1,4,6,8-9,11H2/t13-/m1/s1.
What are the key properties of [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 349.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15288845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).