benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H26F3NO5S — CID 134931934

IUPACbenzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC[C@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](CCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26F3NO5S/c1-3-8-16-12-18(29-30(26,27)20(21,22)23)13-17(9-4-2)24(16)19(25)28-14-15-10-6-5-7-11-15/h5-7,10-12,16-17H,3-4,8-9,13-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyDQASGOZAYVYFCP-SJORKVTESA-N
MW449.49 g/mol
LogP5.12
Rot. Bonds8

About benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134931934) has the molecular formula C20H26F3NO5S and a molecular weight of 449.49 g/mol. Its IUPAC name is benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134931934
Molecular FormulaC20H26F3NO5S
Molecular Weight449.49 g/mol
Exact Mass449.15
IUPAC Namebenzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC[C@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](CCC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26F3NO5S/c1-3-8-16-12-18(29-30(26,27)20(21,22)23)13-17(9-4-2)24(16)19(25)28-14-15-10-6-5-7-11-15/h5-7,10-12,16-17H,3-4,8-9,13-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyDQASGOZAYVYFCP-SJORKVTESA-N
XLogP5.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
Benzyl 3-[(chlorosulfonyl)methyl]-4,4-difluoropiperidine-1-carboxylate
CID 137949451
Trifluoromethanesulfonic acid (2S,3R)-N-(Benzyloxycarbonyl)-2-methyl-3-(triisopropylsiloxy)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 10697944
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134931934) is benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC[C@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](CCC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DQASGOZAYVYFCP-SJORKVTESA-N. The full InChI is InChI=1S/C20H26F3NO5S/c1-3-8-16-12-18(29-30(26,27)20(21,22)23)13-17(9-4-2)24(16)19(25)28-14-15-10-6-5-7-11-15/h5-7,10-12,16-17H,3-4,8-9,13-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134931934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).