[(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate

C15H18F3N2O7S+ — CID 137359252

IUPAC[(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2CO[C@H](COS(=O)(=O)C(F)(F)F)[C@@]2([n+]2cccc(C(N)=O)c2)O1
InChIInChI=1S/C15H17F3N2O7S/c1-13(2)26-11-7-24-10(8-25-28(22,23)15(16,17)18)14(11,27-13)20-5-3-4-9(6-20)12(19)21/h3-6,10-11H,7-8H2,1-2H3,(H-,19,21)/p+1/t10-,11+,14-/m1/s1
InChIKeyILRUWNSBTJVHMN-UHIISALHSA-O
MW427.38 g/mol
LogP0.14
Rot. Bonds5

About [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate

[(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate (PubChem CID 137359252) has the molecular formula C15H18F3N2O7S+ and a molecular weight of 427.38 g/mol. Its IUPAC name is [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate
PubChem CID137359252
Molecular FormulaC15H18F3N2O7S+
Molecular Weight427.38 g/mol
Exact Mass427.08
IUPAC Name[(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2CO[C@H](COS(=O)(=O)C(F)(F)F)[C@@]2([n+]2cccc(C(N)=O)c2)O1
InChIInChI=1S/C15H17F3N2O7S/c1-13(2)26-11-7-24-10(8-25-28(22,23)15(16,17)18)14(11,27-13)20-5-3-4-9(6-20)12(19)21/h3-6,10-11H,7-8H2,1-2H3,(H-,19,21)/p+1/t10-,11+,14-/m1/s1
InChIKeyILRUWNSBTJVHMN-UHIISALHSA-O
XLogP0.14
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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 [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate (CID 137359252) is [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@H]2CO[C@H](COS(=O)(=O)C(F)(F)F)[C@@]2([n+]2cccc(C(N)=O)c2)O1.
What is the InChIKey of [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is ILRUWNSBTJVHMN-UHIISALHSA-O. The full InChI is InChI=1S/C15H17F3N2O7S/c1-13(2)26-11-7-24-10(8-25-28(22,23)15(16,17)18)14(11,27-13)20-5-3-4-9(6-20)12(19)21/h3-6,10-11H,7-8H2,1-2H3,(H-,19,21)/p+1/t10-,11+,14-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate?
[(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 427.38 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-3a-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 137359252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).