benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate

C24H36F3NO6SSi — CID 10697944

IUPACbenzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)[Si](O[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C24H36F3NO6SSi/c1-16(2)36(17(3)4,18(5)6)34-21-13-14-22(33-35(30,31)24(25,26)27)28(19(21)7)23(29)32-15-20-11-9-8-10-12-20/h8-12,14,16-19,21H,13,15H2,1-7H3/t19-,21+/m0/s1
InChIKeyUATINASXCLFXJO-PZJWPPBQSA-N
MW551.70 g/mol
LogP6.69
Rot. Bonds9

About benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10697944) has the molecular formula C24H36F3NO6SSi and a molecular weight of 551.70 g/mol. Its IUPAC name is benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID10697944
Molecular FormulaC24H36F3NO6SSi
Molecular Weight551.70 g/mol
Exact Mass551.20
IUPAC Namebenzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)[Si](O[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C24H36F3NO6SSi/c1-16(2)36(17(3)4,18(5)6)34-21-13-14-22(33-35(30,31)24(25,26)27)28(19(21)7)23(29)32-15-20-11-9-8-10-12-20/h8-12,14,16-19,21H,13,15H2,1-7H3/t19-,21+/m0/s1
InChIKeyUATINASXCLFXJO-PZJWPPBQSA-N
XLogP6.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 56.69
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

benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 46198222
1-(Benzyloxycarbonyl)-2-(trifluoromethylsulfonyloxy)-1,4,5,6-tetrahydropyridine
CID 10713858
Benzyl 4-(trifluoromethylsulfonyloxy)-3-(trimethylsilyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 122374950
Trifluoromethanesulfonic acid N-(Benzyloxycarbonyl)-2-(triisopropylsiloxymethyl)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 10745271
Phenylmethyl 3,6-dihydro-2-propyl-4-(((trifluoromethyl)sulfonyl)oxy)-1(2H)-pyridinecarboxylate
CID 11112299
Benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11143378
benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11234327
benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11235116
benzyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11245932
benzyl 2-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11291904
benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11396064
Trifluoromethanesulfonic acid N-(Benzyloxycarbonyl)-2-(propenyl)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 11795561

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate (CID 10697944) is benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)[Si](O[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)[C@H]1C)(C(C)C)C(C)C.
What is the InChIKey of benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UATINASXCLFXJO-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H36F3NO6SSi/c1-16(2)36(17(3)4,18(5)6)34-21-13-14-22(33-35(30,31)24(25,26)27)28(19(21)7)23(29)32-15-20-11-9-8-10-12-20/h8-12,14,16-19,21H,13,15H2,1-7H3/t19-,21+/m0/s1.
What are the key properties of benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 551.70 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-methyl-6-(trifluoromethylsulfonyloxy)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10697944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).