tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate

C12H19F4NO5S — CID 86676799

IUPACtert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](F)(COS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H19F4NO5S/c1-10(2,3)22-9(18)17-6-4-5-11(13,7-17)8-21-23(19,20)12(14,15)16/h4-8H2,1-3H3/t11-/m0/s1
InChIKeyXNUZSJBVIMJBOZ-NSHDSACASA-N
MW365.35 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 86676799) has the molecular formula C12H19F4NO5S and a molecular weight of 365.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID86676799
Molecular FormulaC12H19F4NO5S
Molecular Weight365.35 g/mol
Exact Mass365.09
IUPAC Nametert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](F)(COS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H19F4NO5S/c1-10(2,3)22-9(18)17-6-4-5-11(13,7-17)8-21-23(19,20)12(14,15)16/h4-8H2,1-3H3/t11-/m0/s1
InChIKeyXNUZSJBVIMJBOZ-NSHDSACASA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate (CID 86676799) is tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](F)(COS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is XNUZSJBVIMJBOZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H19F4NO5S/c1-10(2,3)22-9(18)17-6-4-5-11(13,7-17)8-21-23(19,20)12(14,15)16/h4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-fluoro-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86676799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).