benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

C15H16F3NO5S — CID 170005964

IUPACbenzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16F3NO5S/c1-2-12-8-13(24-25(21,22)15(16,17)18)9-19(12)14(20)23-10-11-6-4-3-5-7-11/h3-8,12H,2,9-10H2,1H3/t12-/m1/s1
InChIKeyFBCIXGVWXDSSMY-GFCCVEGCSA-N
MW379.36 g/mol
LogP3.17
Rot. Bonds5

About benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 170005964) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
PubChem CID170005964
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Namebenzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16F3NO5S/c1-2-12-8-13(24-25(21,22)15(16,17)18)9-19(12)14(20)23-10-11-6-4-3-5-7-11/h3-8,12H,2,9-10H2,1H3/t12-/m1/s1
InChIKeyFBCIXGVWXDSSMY-GFCCVEGCSA-N
XLogP3.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 178096761
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2R)-2-(benzenesulfonyl)aziridine-1-carboxylate
CID 102028709
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (CID 170005964) is benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is CC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FBCIXGVWXDSSMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-2-12-8-13(24-25(21,22)15(16,17)18)9-19(12)14(20)23-10-11-6-4-3-5-7-11/h3-8,12H,2,9-10H2,1H3/t12-/m1/s1.
What are the key properties of benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 170005964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).