benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate

C14H15F3N2O5S — CID 178096761

IUPACbenzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=NCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15F3N2O5S/c1-10-12(24-25(21,22)14(15,16)17)18-7-8-19(10)13(20)23-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m1/s1
InChIKeySWXDTMIMIBRLBB-SNVBAGLBSA-N
MW380.34 g/mol
LogP2.29
Rot. Bonds3

About benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate

benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 178096761) has the molecular formula C14H15F3N2O5S and a molecular weight of 380.34 g/mol. Its IUPAC name is benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID178096761
Molecular FormulaC14H15F3N2O5S
Molecular Weight380.34 g/mol
Exact Mass380.07
IUPAC Namebenzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=NCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15F3N2O5S/c1-10-12(24-25(21,22)14(15,16)17)18-7-8-19(10)13(20)23-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m1/s1
InChIKeySWXDTMIMIBRLBB-SNVBAGLBSA-N
XLogP2.29
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5R)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 166067676
benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 170005964
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 39869475
benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate
CID 102028709
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457206
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 178096761) is benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate is C[C@@H]1C(OS(=O)(=O)C(F)(F)F)=NCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is SWXDTMIMIBRLBB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15F3N2O5S/c1-10-12(24-25(21,22)14(15,16)17)18-7-8-19(10)13(20)23-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m1/s1.
What are the key properties of benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate?
benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 380.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 178096761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).