tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate

C15H24F3NO6S — CID 175981452

IUPACtert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1OC1CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C15H24F3NO6S/c1-14(2,3)24-13(20)19-7-5-4-6-12(19)23-10-8-11(9-10)25-26(21,22)15(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyWTXQCADOMWZAIL-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 175981452) has the molecular formula C15H24F3NO6S and a molecular weight of 403.42 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate
PubChem CID175981452
Molecular FormulaC15H24F3NO6S
Molecular Weight403.42 g/mol
Exact Mass403.13
IUPAC Nametert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1OC1CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C15H24F3NO6S/c1-14(2,3)24-13(20)19-7-5-4-6-12(19)23-10-8-11(9-10)25-26(21,22)15(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyWTXQCADOMWZAIL-UHFFFAOYSA-N
XLogP3.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10704682
tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 170987946
tert-butyl 2-ethoxyazocane-1-carboxylate
CID 101126041
tert-butyl 2-methylsulfonylpiperidine-1-carboxylate
CID 69044724
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate (CID 175981452) is tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1OC1CC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is WTXQCADOMWZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO6S/c1-14(2,3)24-13(20)19-7-5-4-6-12(19)23-10-8-11(9-10)25-26(21,22)15(16,17)18/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate?
tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 175981452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).