tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)

C84H78F3NO5P4S — CID 158789549

About tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)

tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane) (PubChem CID 158789549) has the molecular formula C84H78F3NO5P4S and a molecular weight of 1394.51 g/mol. Its IUPAC name is tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
• PubChem CID: 158789549
• Molecular Formula: C84H78F3NO5P4S
• Molecular Weight: 1394.51 g/mol
• Exact Mass: 1393.45
• IUPAC Name: tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
• SMILES: CC1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C12H18F3NO5S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h4*1-15H;7-8H,5-6H2,1-4H3
• InChIKey: ISCGELKZOOYLSM-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1394.51
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane) (CID 158789549) is tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane) is CC1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)?

The InChIKey is ISCGELKZOOYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C12H18F3NO5S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h4*1-15H;7-8H,5-6H2,1-4H3.

What are the key properties of tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)?

tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane) has a molecular weight of 1394.51 g/mol, XLogP of 16.55, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158789549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).