(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

C25H43BF3N3O6S — CID 159909322

IUPAC(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
SMILESCN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CN1CCC(=O)CC1
InChIInChI=1S/C12H22BNO2.C7H10F3NO3S.C6H11NO/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-7-4-2-6(8)3-5-7/h6H,7-9H2,1-5H3;2H,3-5H2,1H3;2-5H2,1H3
InChIKeyNWZDFCVCFCHUAL-UHFFFAOYSA-N
MW581.51 g/mol
LogP3.23
Rot. Bonds3

About (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

(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 (PubChem CID 159909322) has the molecular formula C25H43BF3N3O6S and a molecular weight of 581.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159909322
Molecular FormulaC25H43BF3N3O6S
Molecular Weight581.51 g/mol
Exact Mass581.29
IUPAC Name(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
SMILESCN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CN1CCC(=O)CC1
InChIInChI=1S/C12H22BNO2.C7H10F3NO3S.C6H11NO/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-7-4-2-6(8)3-5-7/h6H,7-9H2,1-5H3;2H,3-5H2,1H3;2-5H2,1H3
InChIKeyNWZDFCVCFCHUAL-UHFFFAOYSA-N
XLogP3.23
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 91825790
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 67973497
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 90097842
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 159580066
CID 158324901
CID 158324901
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) methanesulfonate
CID 59231675
methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 23525690
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 89078468
2-(6,6-dimethyl-2,3-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(6,6-dimethyl-2,5-dihydropyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis((6,6-dimethyl-2,3-dihydropyran-4-yl) trifluoromethanesulfonate);bis((6,6-dimethyl-2,5-dihydropyran-4-yl) trifluoromethanesulfonate);2,2-dimethyloxan-4-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157479312
CID 160502415
CID 160502415

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CN1CCC(=O)CC1.
What is the InChIKey of (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?
The InChIKey is NWZDFCVCFCHUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2.C7H10F3NO3S.C6H11NO/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-7-4-2-6(8)3-5-7/h6H,7-9H2,1-5H3;2H,3-5H2,1H3;2-5H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 581.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159909322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).