tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate

C25H41F3N2O8S — CID 159411802

IUPACtert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H20F3NO5S.C12H21NO3/c1-9(22-23(19,20)13(14,15)16)10-5-7-17(8-6-10)11(18)21-12(2,3)4;1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,1,5-8H2,2-4H3;10H,5-8H2,1-4H3
InChIKeyLORAIIJIBQPHGT-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate

tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate (PubChem CID 159411802) has the molecular formula C25H41F3N2O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate
PubChem CID159411802
Molecular FormulaC25H41F3N2O8S
Molecular Weight586.67 g/mol
Exact Mass586.25
IUPAC Nametert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H20F3NO5S.C12H21NO3/c1-9(22-23(19,20)13(14,15)16)10-5-7-17(8-6-10)11(18)21-12(2,3)4;1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,1,5-8H2,2-4H3;10H,5-8H2,1-4H3
InChIKeyLORAIIJIBQPHGT-UHFFFAOYSA-N
XLogP5.24
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxylate
CID 59560785
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 89088003
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
CID 165467177
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl piperidine-4-carboxylate
CID 159225828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate (CID 159411802) is tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate is C=C(OS(=O)(=O)C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate?
The InChIKey is LORAIIJIBQPHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5S.C12H21NO3/c1-9(22-23(19,20)13(14,15)16)10-5-7-17(8-6-10)11(18)21-12(2,3)4;1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,1,5-8H2,2-4H3;10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 159411802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).