[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate

C13H16F3NO3S — CID 58395797

IUPAC[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c1-10-7-17(8-11-5-3-2-4-6-11)9-12(10)20-21(18,19)13(14,15)16/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1
InChIKeyWKANNRUZPGFJHC-ZYHUDNBSSA-N
MW323.34 g/mol
LogP2.37
Rot. Bonds4

About [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate

[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate (PubChem CID 58395797) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate
PubChem CID58395797
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c1-10-7-17(8-11-5-3-2-4-6-11)9-12(10)20-21(18,19)13(14,15)16/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1
InChIKeyWKANNRUZPGFJHC-ZYHUDNBSSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate (CID 58395797) is [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate is C[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate?
The InChIKey is WKANNRUZPGFJHC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-10-7-17(8-11-5-3-2-4-6-11)9-12(10)20-21(18,19)13(14,15)16/h2-6,10,12H,7-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate?
[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate has a molecular weight of 323.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58395797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).