tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate

C11H19F3N2O4S — CID 154026528

IUPACtert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)C(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O4S/c1-10(2,3)20-9(17)15-5-6-16(21(4,18)19)8(7-15)11(12,13)14/h8H,5-7H2,1-4H3
InChIKeyAZWLPUUZCFDWDJ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.43
Rot. Bonds1

About tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 154026528) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID154026528
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Nametert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)C(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O4S/c1-10(2,3)20-9(17)15-5-6-16(21(4,18)19)8(7-15)11(12,13)14/h8H,5-7H2,1-4H3
InChIKeyAZWLPUUZCFDWDJ-UHFFFAOYSA-N
XLogP1.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 135241184
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110281045
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 53237814
tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride
CID 159106983
tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate
CID 125499804
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 154523095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate (CID 154026528) is tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is AZWLPUUZCFDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-10(2,3)20-9(17)15-5-6-16(21(4,18)19)8(7-15)11(12,13)14/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154026528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).