tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate

C11H17F4NO5S — CID 89088003

IUPACtert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](F)C1
InChIInChI=1S/C11H17F4NO5S/c1-10(2,3)20-9(17)16-5-4-8(7(12)6-16)21-22(18,19)11(13,14)15/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHGQMMDWFYACZPO-HTQZYQBOSA-N
MW351.32 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate (PubChem CID 89088003) has the molecular formula C11H17F4NO5S and a molecular weight of 351.32 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
PubChem CID89088003
Molecular FormulaC11H17F4NO5S
Molecular Weight351.32 g/mol
Exact Mass351.08
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](F)C1
InChIInChI=1S/C11H17F4NO5S/c1-10(2,3)20-9(17)16-5-4-8(7(12)6-16)21-22(18,19)11(13,14)15/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHGQMMDWFYACZPO-HTQZYQBOSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.20
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 (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl (3R,4S)-3-fluoro-4-(trideuteriomethoxy)piperidine-1-carboxylate
CID 165390537
tert-butyl (3S,4S)-3-fluoro-4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 156538686
tert-butyl (4R)-4-cyclohexyloxy-3-fluoropiperidine-1-carboxylate
CID 129294531
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluoropiperidine-1-carboxylate
CID 175554462
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate (CID 89088003) is tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
The InChIKey is HGQMMDWFYACZPO-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H17F4NO5S/c1-10(2,3)20-9(17)16-5-4-8(7(12)6-16)21-22(18,19)11(13,14)15/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 89088003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).