[(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate

C13H13F6NO6S2 — CID 86656566

IUPAC[(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)25-10-7-20(6-9-4-2-1-3-5-9)8-11(10)26-28(23,24)13(17,18)19/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeyBLAIDPFLSIFIMA-GHMZBOCLSA-N
MW457.37 g/mol
LogP1.97
Rot. Bonds6

About [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate

[(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate (PubChem CID 86656566) has the molecular formula C13H13F6NO6S2 and a molecular weight of 457.37 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
PubChem CID86656566
Molecular FormulaC13H13F6NO6S2
Molecular Weight457.37 g/mol
Exact Mass457.01
IUPAC Name[(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)25-10-7-20(6-9-4-2-1-3-5-9)8-11(10)26-28(23,24)13(17,18)19/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeyBLAIDPFLSIFIMA-GHMZBOCLSA-N
XLogP1.97
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate (CID 86656566) is [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate is O=S(=O)(O[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
The InChIKey is BLAIDPFLSIFIMA-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)25-10-7-20(6-9-4-2-1-3-5-9)8-11(10)26-28(23,24)13(17,18)19/h1-5,10-11H,6-8H2/t10-,11-/m1/s1.
What are the key properties of [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
[(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate has a molecular weight of 457.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86656566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).