[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

C15H18F3N2O7S+ — CID 146310896

IUPAC[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)OC2C(COS(=O)(=O)C(F)(F)F)OC([n+]3cccc(C(N)=O)c3)C2O1
InChIInChI=1S/C15H17F3N2O7S/c1-14(2)26-10-9(7-24-28(22,23)15(16,17)18)25-13(11(10)27-14)20-5-3-4-8(6-20)12(19)21/h3-6,9-11,13H,7H2,1-2H3,(H-,19,21)/p+1
InChIKeyRBKXLHSSLXDXPL-UHFFFAOYSA-O
MW427.38 g/mol
LogP0.36
Rot. Bonds5

About [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (PubChem CID 146310896) has the molecular formula C15H18F3N2O7S+ and a molecular weight of 427.38 g/mol. Its IUPAC name is [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
PubChem CID146310896
Molecular FormulaC15H18F3N2O7S+
Molecular Weight427.38 g/mol
Exact Mass427.08
IUPAC Name[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)OC2C(COS(=O)(=O)C(F)(F)F)OC([n+]3cccc(C(N)=O)c3)C2O1
InChIInChI=1S/C15H17F3N2O7S/c1-14(2)26-10-9(7-24-28(22,23)15(16,17)18)25-13(11(10)27-14)20-5-3-4-8(6-20)12(19)21/h3-6,9-11,13H,7H2,1-2H3,(H-,19,21)/p+1
InChIKeyRBKXLHSSLXDXPL-UHFFFAOYSA-O
XLogP0.36
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 ≤ 50.36
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'}

Analyze [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (CID 146310896) is [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is CC1(C)OC2C(COS(=O)(=O)C(F)(F)F)OC([n+]3cccc(C(N)=O)c3)C2O1.
What is the InChIKey of [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The InChIKey is RBKXLHSSLXDXPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17F3N2O7S/c1-14(2)26-10-9(7-24-28(22,23)15(16,17)18)25-13(11(10)27-14)20-5-3-4-8(6-20)12(19)21/h3-6,9-11,13H,7H2,1-2H3,(H-,19,21)/p+1.
What are the key properties of [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate has a molecular weight of 427.38 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 146310896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).