(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate

C11H13F3N2O3S — CID 121271044

IUPAC(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C2CCNC2)n1
InChIInChI=1S/C11H13F3N2O3S/c1-7-4-9(19-20(17,18)11(12,13)14)5-10(16-7)8-2-3-15-6-8/h4-5,8,15H,2-3,6H2,1H3
InChIKeyDHVXJKLRBXTHRM-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.70
Rot. Bonds3

About (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate

(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate (PubChem CID 121271044) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate
PubChem CID121271044
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C2CCNC2)n1
InChIInChI=1S/C11H13F3N2O3S/c1-7-4-9(19-20(17,18)11(12,13)14)5-10(16-7)8-2-3-15-6-8/h4-5,8,15H,2-3,6H2,1H3
InChIKeyDHVXJKLRBXTHRM-UHFFFAOYSA-N
XLogP1.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
2-fluoro-4-methyl-6-pyrrolidin-3-ylpyridine
CID 138636032
2-fluoro-4-methyl-6-pyrrolidin-3-ylpyridine;hydrochloride
CID 138636031
1-(4-fluorophenyl)-3-[4-[(2-methyl-6-piperidin-4-yl-4-pyridinyl)oxy]phenyl]urea
CID 46951514
N-[4-[(2-methyl-6-piperidin-4-yl-4-pyridinyl)oxy]phenyl]acetamide;hydrochloride
CID 118741676
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate
CID 56973569
7-fluoro-2-pyrrolidin-3-ylquinoline-4-carboxylic acid
CID 84638041
2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine
CID 95825585
N-[4-[(2-methyl-6-piperidin-4-yl-4-pyridinyl)oxy]phenyl]cyclopentanecarboxamide
CID 92601905

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate (CID 121271044) is (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C2CCNC2)n1.
What is the InChIKey of (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate?
The InChIKey is DHVXJKLRBXTHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-7-4-9(19-20(17,18)11(12,13)14)5-10(16-7)8-2-3-15-6-8/h4-5,8,15H,2-3,6H2,1H3.
What are the key properties of (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate?
(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate has a molecular weight of 310.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 121271044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).