tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H32F3NO6SSi — CID 140795891

IUPACtert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32F3NO6SSi/c1-16(2,3)27-15(23)22-10-9-14(28-29(24,25)18(19,20)21)11-13(22)12-26-30(7,8)17(4,5)6/h11,13H,9-10,12H2,1-8H3/t13-/m0/s1
InChIKeyKWTKYXXKTUBBLN-ZDUSSCGKSA-N
MW475.60 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 140795891) has the molecular formula C18H32F3NO6SSi and a molecular weight of 475.60 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID140795891
Molecular FormulaC18H32F3NO6SSi
Molecular Weight475.60 g/mol
Exact Mass475.17
IUPAC Nametert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32F3NO6SSi/c1-16(2,3)27-15(23)22-10-9-14(28-29(24,25)18(19,20)21)11-13(22)12-26-30(7,8)17(4,5)6/h11,13H,9-10,12H2,1-8H3/t13-/m0/s1
InChIKeyKWTKYXXKTUBBLN-ZDUSSCGKSA-N
XLogP4.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 123400116
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepiperidine-1-carboxylate
CID 66733909
1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
CID 161164468
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl (2R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 150868711
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 160564838
tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66733511
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 140795891) is tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KWTKYXXKTUBBLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H32F3NO6SSi/c1-16(2,3)27-15(23)22-10-9-14(28-29(24,25)18(19,20)21)11-13(22)12-26-30(7,8)17(4,5)6/h11,13H,9-10,12H2,1-8H3/t13-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 475.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 140795891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).