methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C7H11BF3NO4S — CID 23525690

IUPACmethyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
SMILESCB(O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11BF3NO4S/c1-8(13)12-4-2-6(3-5-12)16-17(14,15)7(9,10)11/h2,13H,3-5H2,1H3
InChIKeyFCSDUXUBXMOMOS-UHFFFAOYSA-N
MW273.04 g/mol
LogP0.55
Rot. Bonds3

About methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 23525690) has the molecular formula C7H11BF3NO4S and a molecular weight of 273.04 g/mol. Its IUPAC name is methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
PubChem CID23525690
Molecular FormulaC7H11BF3NO4S
Molecular Weight273.04 g/mol
Exact Mass273.05
IUPAC Namemethyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
SMILESCB(O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11BF3NO4S/c1-8(13)12-4-2-6(3-5-12)16-17(14,15)7(9,10)11/h2,13H,3-5H2,1H3
InChIKeyFCSDUXUBXMOMOS-UHFFFAOYSA-N
XLogP0.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 90097842
[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 89078468
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90990755
cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
CID 173368820
[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 59427385
6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
CID 150826009
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate;1-methylpiperidin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 159909322
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The IUPAC name of methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 23525690) is methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The InChIKey is FCSDUXUBXMOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BF3NO4S/c1-8(13)12-4-2-6(3-5-12)16-17(14,15)7(9,10)11/h2,13H,3-5H2,1H3.
What are the key properties of methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 273.04 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 23525690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).