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

C17H18F3NO6S — CID 132500519

IUPACmethyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)C/C(=C\C(=O)OCc2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H18F3NO6S/c1-11-8-13(9-14(22)27-10-12-6-4-3-5-7-12)21(15(11)16(23)26-2)28(24,25)17(18,19)20/h3-7,9,11,15H,8,10H2,1-2H3/b13-9+/t11-,15-/m0/s1
InChIKeyBSRCLXUCNVIXCP-QQOCCKOMSA-N
MW421.39 g/mol
LogP2.35
Rot. Bonds5

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

methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 132500519) has the molecular formula C17H18F3NO6S and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID132500519
Molecular FormulaC17H18F3NO6S
Molecular Weight421.39 g/mol
Exact Mass421.08
IUPAC Namemethyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)C/C(=C\C(=O)OCc2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H18F3NO6S/c1-11-8-13(9-14(22)27-10-12-6-4-3-5-7-12)21(15(11)16(23)26-2)28(24,25)17(18,19)20/h3-7,9,11,15H,8,10H2,1-2H3/b13-9+/t11-,15-/m0/s1
InChIKeyBSRCLXUCNVIXCP-QQOCCKOMSA-N
XLogP2.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate (CID 132500519) is methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](C)C/C(=C\C(=O)OCc2ccccc2)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is BSRCLXUCNVIXCP-QQOCCKOMSA-N. The full InChI is InChI=1S/C17H18F3NO6S/c1-11-8-13(9-14(22)27-10-12-6-4-3-5-7-12)21(15(11)16(23)26-2)28(24,25)17(18,19)20/h3-7,9,11,15H,8,10H2,1-2H3/b13-9+/t11-,15-/m0/s1.
What are the key properties of methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,5E)-3-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 421.39 g/mol, XLogP of 2.35, 5 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-methyl-5-(2-oxo-2-phenylmethoxyethylidene)-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).