1-methylpyrrolidine;propyl trifluoromethanesulfonate

C9H18F3NO3S — CID 174735404

IUPAC1-methylpyrrolidine;propyl trifluoromethanesulfonate
SMILESCCCOS(=O)(=O)C(F)(F)F.CN1CCCC1
InChIInChI=1S/C5H11N.C4H7F3O3S/c1-6-4-2-3-5-6;1-2-3-10-11(8,9)4(5,6)7/h2-5H2,1H3;2-3H2,1H3
InChIKeyYYFQWPQODLAFGJ-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.97
Rot. Bonds3

About 1-methylpyrrolidine;propyl trifluoromethanesulfonate

1-methylpyrrolidine;propyl trifluoromethanesulfonate (PubChem CID 174735404) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-methylpyrrolidine;propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methylpyrrolidine;propyl trifluoromethanesulfonate
PubChem CID174735404
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name1-methylpyrrolidine;propyl trifluoromethanesulfonate
SMILESCCCOS(=O)(=O)C(F)(F)F.CN1CCCC1
InChIInChI=1S/C5H11N.C4H7F3O3S/c1-6-4-2-3-5-6;1-2-3-10-11(8,9)4(5,6)7/h2-5H2,1H3;2-3H2,1H3
InChIKeyYYFQWPQODLAFGJ-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.97
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 1-methylpyrrolidine;propyl trifluoromethanesulfonate?
The IUPAC name of 1-methylpyrrolidine;propyl trifluoromethanesulfonate (CID 174735404) is 1-methylpyrrolidine;propyl trifluoromethanesulfonate.
What is the SMILES notation for 1-methylpyrrolidine;propyl trifluoromethanesulfonate?
The canonical SMILES for 1-methylpyrrolidine;propyl trifluoromethanesulfonate is CCCOS(=O)(=O)C(F)(F)F.CN1CCCC1.
What is the InChIKey of 1-methylpyrrolidine;propyl trifluoromethanesulfonate?
The InChIKey is YYFQWPQODLAFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4H7F3O3S/c1-6-4-2-3-5-6;1-2-3-10-11(8,9)4(5,6)7/h2-5H2,1H3;2-3H2,1H3.
What are the key properties of 1-methylpyrrolidine;propyl trifluoromethanesulfonate?
1-methylpyrrolidine;propyl trifluoromethanesulfonate has a molecular weight of 277.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidine;propyl trifluoromethanesulfonate is sourced from PubChem (CID 174735404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).