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

C17H18F3NO5S — CID 11235116

IUPACbenzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C=C\[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18F3NO5S/c1-2-6-14-11-15(26-27(23,24)17(18,19)20)9-10-21(14)16(22)25-12-13-7-4-3-5-8-13/h2-9,14H,10-12H2,1H3/b6-2-/t14-/m0/s1
InChIKeyOOWAUOVXUAQLGR-OLVMAOTFSA-N
MW405.39 g/mol
LogP3.72
Rot. Bonds5

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

benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11235116) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11235116
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Namebenzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C=C\[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18F3NO5S/c1-2-6-14-11-15(26-27(23,24)17(18,19)20)9-10-21(14)16(22)25-12-13-7-4-3-5-8-13/h2-9,14H,10-12H2,1H3/b6-2-/t14-/m0/s1
InChIKeyOOWAUOVXUAQLGR-OLVMAOTFSA-N
XLogP3.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.72
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 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 N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate
CID 11381767

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11235116) is benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is C/C=C\[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OOWAUOVXUAQLGR-OLVMAOTFSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-2-6-14-11-15(26-27(23,24)17(18,19)20)9-10-21(14)16(22)25-12-13-7-4-3-5-8-13/h2-9,14H,10-12H2,1H3/b6-2-/t14-/m0/s1.
What are the key properties of benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 405.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11235116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).