1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C16H16F3NO7S — CID 58977818

IUPAC1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OSOOC(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H16F3NO7S/c1-23-14(21)12-9-20(15(22)24-10-11-5-3-2-4-6-11)8-7-13(12)25-28-27-26-16(17,18)19/h2-6H,7-10H2,1H3
InChIKeyXGIMCYHFWFQSIR-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.50
Rot. Bonds7

About 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 58977818) has the molecular formula C16H16F3NO7S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID58977818
Molecular FormulaC16H16F3NO7S
Molecular Weight423.37 g/mol
Exact Mass423.06
IUPAC Name1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OSOOC(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H16F3NO7S/c1-23-14(21)12-9-20(15(22)24-10-11-5-3-2-4-6-11)8-7-13(12)25-28-27-26-16(17,18)19/h2-6H,7-10H2,1H3
InChIKeyXGIMCYHFWFQSIR-UHFFFAOYSA-N
XLogP3.50
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977285
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 4-(2,2,2-trifluoroethylhydrazinylidene)piperidine-1-carboxylate
CID 123614837
benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 126651869

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 58977818) is 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(OSOOC(F)(F)F)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is XGIMCYHFWFQSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO7S/c1-23-14(21)12-9-20(15(22)24-10-11-5-3-2-4-6-11)8-7-13(12)25-28-27-26-16(17,18)19/h2-6H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 423.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 58977818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).