1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate

C15H22F3NO7S — CID 175703009

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H22F3NO7S/c1-6-24-11(20)14(5)9-19(12(21)25-13(2,3)4)8-7-10(14)26-27(22,23)15(16,17)18/h7H,6,8-9H2,1-5H3/t14-/m1/s1
InChIKeyCBRJHJAQGLMFIL-CQSZACIVSA-N
MW417.40 g/mol
LogP2.56
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate (PubChem CID 175703009) has the molecular formula C15H22F3NO7S and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
PubChem CID175703009
Molecular FormulaC15H22F3NO7S
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H22F3NO7S/c1-6-24-11(20)14(5)9-19(12(21)25-13(2,3)4)8-7-10(14)26-27(22,23)15(16,17)18/h7H,6,8-9H2,1-5H3/t14-/m1/s1
InChIKeyCBRJHJAQGLMFIL-CQSZACIVSA-N
XLogP2.56
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.56
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'}

Analyze 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135075311
ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135076707
4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid
CID 162408646
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 167591687
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate (CID 175703009) is 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate is CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate?
The InChIKey is CBRJHJAQGLMFIL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22F3NO7S/c1-6-24-11(20)14(5)9-19(12(21)25-13(2,3)4)8-7-10(14)26-27(22,23)15(16,17)18/h7H,6,8-9H2,1-5H3/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate has a molecular weight of 417.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate is sourced from PubChem (CID 175703009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).