(5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate

C9H16F3NO3S — CID 139882990

IUPAC(5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCCCN1CC(OS(=O)(=O)C(F)(F)F)CC1C
InChIInChI=1S/C9H16F3NO3S/c1-3-4-13-6-8(5-7(13)2)16-17(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3
InChIKeyNMSSMVJNKOPWPO-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.73
Rot. Bonds4

About (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate

(5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate (PubChem CID 139882990) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
PubChem CID139882990
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name(5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate
SMILESCCCN1CC(OS(=O)(=O)C(F)(F)F)CC1C
InChIInChI=1S/C9H16F3NO3S/c1-3-4-13-6-8(5-7(13)2)16-17(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3
InChIKeyNMSSMVJNKOPWPO-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.73
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 (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate (CID 139882990) is (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate is CCCN1CC(OS(=O)(=O)C(F)(F)F)CC1C.
What is the InChIKey of (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
The InChIKey is NMSSMVJNKOPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-3-4-13-6-8(5-7(13)2)16-17(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate?
(5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-propylpyrrolidin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139882990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).