tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate

C12H20F3NO5S — CID 138697173

IUPACtert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C12H20F3NO5S/c1-11(2,3)20-10(17)16-6-5-8(21-22(4,18)19)7-9(16)12(13,14)15/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyPVCYDNCQOFJYAP-DTWKUNHWSA-N
MW347.36 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 138697173) has the molecular formula C12H20F3NO5S and a molecular weight of 347.36 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID138697173
Molecular FormulaC12H20F3NO5S
Molecular Weight347.36 g/mol
Exact Mass347.10
IUPAC Nametert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C12H20F3NO5S/c1-11(2,3)20-10(17)16-6-5-8(21-22(4,18)19)7-9(16)12(13,14)15/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyPVCYDNCQOFJYAP-DTWKUNHWSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
tert-butyl 4-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 154523095
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 170752032
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 166047903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate (CID 138697173) is tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is PVCYDNCQOFJYAP-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20F3NO5S/c1-11(2,3)20-10(17)16-6-5-8(21-22(4,18)19)7-9(16)12(13,14)15/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 138697173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).