ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate

C22H30F3NO7S — CID 86662709

IUPACditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30F3NO7S/c1-20(2,3)31-18(27)17-12-9-15(13-26(17)19(28)32-21(4,5)6)33-34(29,30)16-10-7-14(8-11-16)22(23,24)25/h7-8,10-11,15,17H,9,12-13H2,1-6H3/t15-,17-/m0/s1
InChIKeyGOMRDVTXMYSCAF-RDJZCZTQSA-N
MW509.54 g/mol
LogP4.52
Rot. Bonds4

About ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate

ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate (PubChem CID 86662709) has the molecular formula C22H30F3NO7S and a molecular weight of 509.54 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
PubChem CID86662709
Molecular FormulaC22H30F3NO7S
Molecular Weight509.54 g/mol
Exact Mass509.17
IUPAC Nameditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30F3NO7S/c1-20(2,3)31-18(27)17-12-9-15(13-26(17)19(28)32-21(4,5)6)33-34(29,30)16-10-7-14(8-11-16)22(23,24)25/h7-8,10-11,15,17H,9,12-13H2,1-6H3/t15-,17-/m0/s1
InChIKeyGOMRDVTXMYSCAF-RDJZCZTQSA-N
XLogP4.52
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
CID 118119369
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate (CID 86662709) is ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate?
The InChIKey is GOMRDVTXMYSCAF-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H30F3NO7S/c1-20(2,3)31-18(27)17-12-9-15(13-26(17)19(28)32-21(4,5)6)33-34(29,30)16-10-7-14(8-11-16)22(23,24)25/h7-8,10-11,15,17H,9,12-13H2,1-6H3/t15-,17-/m0/s1.
What are the key properties of ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate?
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate has a molecular weight of 509.54 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 86662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).