methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate

C18H20F3NO6S — CID 132500521

IUPACmethyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCC[C@H]1C/C(=C\C(=O)OCc2ccccc2)N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OC
InChIInChI=1S/C18H20F3NO6S/c1-3-13-9-14(10-15(23)28-11-12-7-5-4-6-8-12)22(16(13)17(24)27-2)29(25,26)18(19,20)21/h4-8,10,13,16H,3,9,11H2,1-2H3/b14-10+/t13-,16-/m0/s1
InChIKeySYVHEIKKWHMIRS-HCJRSGCNSA-N
MW435.42 g/mol
LogP2.74
Rot. Bonds6

About methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate

methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 132500521) has the molecular formula C18H20F3NO6S and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID132500521
Molecular FormulaC18H20F3NO6S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Namemethyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCC[C@H]1C/C(=C\C(=O)OCc2ccccc2)N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OC
InChIInChI=1S/C18H20F3NO6S/c1-3-13-9-14(10-15(23)28-11-12-7-5-4-6-8-12)22(16(13)17(24)27-2)29(25,26)18(19,20)21/h4-8,10,13,16H,3,9,11H2,1-2H3/b14-10+/t13-,16-/m0/s1
InChIKeySYVHEIKKWHMIRS-HCJRSGCNSA-N
XLogP2.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 132500518
methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 132500519
methyl (2S,5E)-3,3-dimethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 132500520
methyl (2S,5E)-3-[(4-methoxycarbonylphenyl)methyl]-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 132500522
methyl (2S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 176425559
methyl (2S,3R,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 176425560
methyl (2S,3R,5E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 176425562
methyl (2S,3R,5E)-3-[(2-methylpropan-2-yl)oxy]-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 176425564
methyl (2S,5E)-5-benzylidene-3,3-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 176425566
methyl (1S,2S,4E,5R)-4-(2-oxo-2-phenylmethoxyethylidene)-3-(trifluoromethylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176436278
benzyl (2E)-2-[(5R)-4,4,5-trimethyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-ylidene]acetate
CID 176436280
benzyl (2E)-2-[(4R,5R)-4,5-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-ylidene]acetate
CID 176436282

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (CID 132500521) is methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is CC[C@H]1C/C(=C\C(=O)OCc2ccccc2)N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is SYVHEIKKWHMIRS-HCJRSGCNSA-N. The full InChI is InChI=1S/C18H20F3NO6S/c1-3-13-9-14(10-15(23)28-11-12-7-5-4-6-8-12)22(16(13)17(24)27-2)29(25,26)18(19,20)21/h4-8,10,13,16H,3,9,11H2,1-2H3/b14-10+/t13-,16-/m0/s1.
What are the key properties of methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132500521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).