1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate

C16H18F3NO7S — CID 86620197

IUPAC1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO7S/c1-25-14(21)12-9-20(15(22)26-10-11-5-3-2-4-6-11)8-7-13(12)27-28(23,24)16(17,18)19/h2-6,12-13H,7-10H2,1H3
InChIKeyUWICWYNIZWCPRD-UHFFFAOYSA-N
MW425.38 g/mol
LogP2.05
Rot. Bonds5

About 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate (PubChem CID 86620197) has the molecular formula C16H18F3NO7S and a molecular weight of 425.38 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
PubChem CID86620197
Molecular FormulaC16H18F3NO7S
Molecular Weight425.38 g/mol
Exact Mass425.08
IUPAC Name1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO7S/c1-25-14(21)12-9-20(15(22)26-10-11-5-3-2-4-6-11)8-7-13(12)27-28(23,24)16(17,18)19/h2-6,12-13H,7-10H2,1H3
InChIKeyUWICWYNIZWCPRD-UHFFFAOYSA-N
XLogP2.05
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.05
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

benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate (CID 86620197) is 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OCc2ccccc2)CCC1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate?
The InChIKey is UWICWYNIZWCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO7S/c1-25-14(21)12-9-20(15(22)26-10-11-5-3-2-4-6-11)8-7-13(12)27-28(23,24)16(17,18)19/h2-6,12-13H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate has a molecular weight of 425.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 86620197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).