1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate

C15H19F3N2O8S — CID 126525070

IUPAC1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate
SMILESCC1(C)OC2C(CO)OC([n+]3cccc(C(N)=O)c3)C2O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H18N2O5.CHF3O3S/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;2-1(3,4)8(5,6)7/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18);(H,5,6,7)
InChIKeyXRAPPPLPPUXEJF-UHFFFAOYSA-N
MW444.38 g/mol
LogP-0.47
Rot. Bonds3

About 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate

1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate (PubChem CID 126525070) has the molecular formula C15H19F3N2O8S and a molecular weight of 444.38 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate
PubChem CID126525070
Molecular FormulaC15H19F3N2O8S
Molecular Weight444.38 g/mol
Exact Mass444.08
IUPAC Name1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate
SMILESCC1(C)OC2C(CO)OC([n+]3cccc(C(N)=O)c3)C2O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H18N2O5.CHF3O3S/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;2-1(3,4)8(5,6)7/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18);(H,5,6,7)
InChIKeyXRAPPPLPPUXEJF-UHFFFAOYSA-N
XLogP-0.47
TPSA152.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
The IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate (CID 126525070) is 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
The canonical SMILES for 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate is CC1(C)OC2C(CO)OC([n+]3cccc(C(N)=O)c3)C2O1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
The InChIKey is XRAPPPLPPUXEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5.CHF3O3S/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;2-1(3,4)8(5,6)7/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18);(H,5,6,7).
What are the key properties of 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate?
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate has a molecular weight of 444.38 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;trifluoromethanesulfonate is sourced from PubChem (CID 126525070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).