pyrrolidin-3-ylmethyl trifluoromethanesulfonate

C6H10F3NO3S — CID 56973571

IUPACpyrrolidin-3-ylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1CCNC1)C(F)(F)F
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-4-5-1-2-10-3-5/h5,10H,1-4H2
InChIKeyPKIIOOKJXJVLCD-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.46
Rot. Bonds3

About pyrrolidin-3-ylmethyl trifluoromethanesulfonate

pyrrolidin-3-ylmethyl trifluoromethanesulfonate (PubChem CID 56973571) has the molecular formula C6H10F3NO3S and a molecular weight of 233.21 g/mol. Its IUPAC name is pyrrolidin-3-ylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyrrolidin-3-ylmethyl trifluoromethanesulfonate
PubChem CID56973571
Molecular FormulaC6H10F3NO3S
Molecular Weight233.21 g/mol
Exact Mass233.03
IUPAC Namepyrrolidin-3-ylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1CCNC1)C(F)(F)F
InChIInChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-4-5-1-2-10-3-5/h5,10H,1-4H2
InChIKeyPKIIOOKJXJVLCD-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.46
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 pyrrolidin-3-ylmethyl trifluoromethanesulfonate?
The IUPAC name of pyrrolidin-3-ylmethyl trifluoromethanesulfonate (CID 56973571) is pyrrolidin-3-ylmethyl trifluoromethanesulfonate.
What is the SMILES notation for pyrrolidin-3-ylmethyl trifluoromethanesulfonate?
The canonical SMILES for pyrrolidin-3-ylmethyl trifluoromethanesulfonate is O=S(=O)(OCC1CCNC1)C(F)(F)F.
What is the InChIKey of pyrrolidin-3-ylmethyl trifluoromethanesulfonate?
The InChIKey is PKIIOOKJXJVLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO3S/c7-6(8,9)14(11,12)13-4-5-1-2-10-3-5/h5,10H,1-4H2.
What are the key properties of pyrrolidin-3-ylmethyl trifluoromethanesulfonate?
pyrrolidin-3-ylmethyl trifluoromethanesulfonate has a molecular weight of 233.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-ylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 56973571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).