tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate

C13H21F4NO5S — CID 123863906

IUPACtert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CCOS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H21F4NO5S/c1-11(2,3)23-10(19)18-7-4-5-12(14,9-18)6-8-22-24(20,21)13(15,16)17/h4-9H2,1-3H3
InChIKeyJLGIRAIRTFKCKR-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate

tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate (PubChem CID 123863906) has the molecular formula C13H21F4NO5S and a molecular weight of 379.37 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate
PubChem CID123863906
Molecular FormulaC13H21F4NO5S
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Nametert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CCOS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H21F4NO5S/c1-11(2,3)23-10(19)18-7-4-5-12(14,9-18)6-8-22-24(20,21)13(15,16)17/h4-9H2,1-3H3
InChIKeyJLGIRAIRTFKCKR-UHFFFAOYSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.98
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-[(trifluoromethanesulfonyloxy)methyl]piperidine-1-carboxylate
CID 56973575
4-Fluoro-4-(methylsulfonyloxymethyl)-1-piperidinecarboxylic acid tert-butyl ester
CID 22248402
Tert-butyl 3-fluoro-4-((methylsulfonyloxy)methyl)piperidine-1-carboxylate
CID 53415293
tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)piperidine-1-carboxylate
CID 56973574
3-Trifluoromethanesulfonyloxymethyl-piperidine-1-carboxylic acid tert-butyl ester
CID 56973576
1,1-dimethylethyl (3S)-3-fluoro-3-({[(trifluoromethyl)sulfonyl]oxy}methyl)-1-piperidinecarboxylate
CID 86676799
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
Tert-butyl 3,3-difluoro-5-(((methylsulfonyl)oxy)methyl)piperidine-1-carboxylate
CID 88931088
tert-butyl (3S,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 95479897
1-Piperidinecarboxylic acid, 3-fluoro-4-[[(methylsulfonyl)oxy]methyl]-, 1,1-dimethylethyl ester, (3R,4R)-rel-
CID 95479898
Tert-butyl 3,3-difluoro-4-((methylsulfonyloxy)methyl)piperidine-1-carboxylate
CID 121521913
Tert-butyl 3,3-difluoro-4-(2-(methylsulfonyloxy)ethyl)piperidine-1-carboxylate
CID 121592121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate (CID 123863906) is tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(CCOS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate?
The InChIKey is JLGIRAIRTFKCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F4NO5S/c1-11(2,3)23-10(19)18-7-4-5-12(14,9-18)6-8-22-24(20,21)13(15,16)17/h4-9H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123863906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).