benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C17H18F3NO5S — CID 11795561

IUPACbenzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18F3NO5S/c1-2-7-14-10-6-11-15(26-27(23,24)17(18,19)20)21(14)16(22)25-12-13-8-4-3-5-9-13/h2-5,8-9,11,14H,1,6-7,10,12H2
InChIKeyFLNGXQWUHOCEPY-UHFFFAOYSA-N
MW405.39 g/mol
LogP4.07
Rot. Bonds6

About benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11795561) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID11795561
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Namebenzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18F3NO5S/c1-2-7-14-10-6-11-15(26-27(23,24)17(18,19)20)21(14)16(22)25-12-13-8-4-3-5-9-13/h2-5,8-9,11,14H,1,6-7,10,12H2
InChIKeyFLNGXQWUHOCEPY-UHFFFAOYSA-N
XLogP4.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
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 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 11795561) is benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is C=CCC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FLNGXQWUHOCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-2-7-14-10-6-11-15(26-27(23,24)17(18,19)20)21(14)16(22)25-12-13-8-4-3-5-9-13/h2-5,8-9,11,14H,1,6-7,10,12H2.
What are the key properties of benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 405.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-prop-2-enyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11795561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).