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

C16H16F3NO6S — CID 132500518

IUPACmethyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC/C(=C\C(=O)OCc2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO6S/c1-25-15(22)13-8-7-12(20(13)27(23,24)16(17,18)19)9-14(21)26-10-11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3/b12-9+/t13-/m0/s1
InChIKeyQMUPQZNPWUXAME-SRXBQZRASA-N
MW407.37 g/mol
LogP2.10
Rot. Bonds5

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

methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 132500518) has the molecular formula C16H16F3NO6S and a molecular weight of 407.37 g/mol. Its IUPAC name is methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID132500518
Molecular FormulaC16H16F3NO6S
Molecular Weight407.37 g/mol
Exact Mass407.07
IUPAC Namemethyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC/C(=C\C(=O)OCc2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO6S/c1-25-15(22)13-8-7-12(20(13)27(23,24)16(17,18)19)9-14(21)26-10-11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3/b12-9+/t13-/m0/s1
InChIKeyQMUPQZNPWUXAME-SRXBQZRASA-N
XLogP2.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.10
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,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,3S,5E)-3-ethyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
CID 132500521
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,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (CID 132500518) is methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC/C(=C\C(=O)OCc2ccccc2)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is QMUPQZNPWUXAME-SRXBQZRASA-N. The full InChI is InChI=1S/C16H16F3NO6S/c1-25-15(22)13-8-7-12(20(13)27(23,24)16(17,18)19)9-14(21)26-10-11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3/b12-9+/t13-/m0/s1.
What are the key properties of methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 407.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132500518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).