1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate

C13H20F3NO7S — CID 176761753

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20F3NO7S/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16/h8-9H,5-7H2,1-4H3/t8?,9-/m1/s1
InChIKeySLZBCWBLFKCSAZ-YGPZHTELSA-N
MW391.36 g/mol
LogP1.79
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate (PubChem CID 176761753) has the molecular formula C13H20F3NO7S and a molecular weight of 391.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
PubChem CID176761753
Molecular FormulaC13H20F3NO7S
Molecular Weight391.36 g/mol
Exact Mass391.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20F3NO7S/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16/h8-9H,5-7H2,1-4H3/t8?,9-/m1/s1
InChIKeySLZBCWBLFKCSAZ-YGPZHTELSA-N
XLogP1.79
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenoxy)piperidine-1,2-dicarboxylate
CID 176761508
(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 155921104
1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate
CID 67586505
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
CID 155052789

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate (CID 176761753) is 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate is COC(=O)[C@H]1CC(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate?
The InChIKey is SLZBCWBLFKCSAZ-YGPZHTELSA-N. The full InChI is InChI=1S/C13H20F3NO7S/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16/h8-9H,5-7H2,1-4H3/t8?,9-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate has a molecular weight of 391.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 176761753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).