tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C11H16F3NO5S — CID 140988552

IUPACtert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4,6,8H,5,7H2,1-3H3
InChIKeyLYGALVZVFFNFAK-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 140988552) has the molecular formula C11H16F3NO5S and a molecular weight of 331.31 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID140988552
Molecular FormulaC11H16F3NO5S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Nametert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4,6,8H,5,7H2,1-3H3
InChIKeyLYGALVZVFFNFAK-UHFFFAOYSA-N
XLogP2.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.38
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

tert-butyl 4-dimethylphosphoryl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 175687574
tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170908019
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 89088003
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 77134547
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate
CID 175981452
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
CID 154846623
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
tert-butyl 4-[[(2-methylthiophen-3-yl)-(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
CID 91515576
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 140988552) is tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LYGALVZVFFNFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4,6,8H,5,7H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 331.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 140988552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).