(3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one

C19H16F3NO3S — CID 134951931

IUPAC(3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
SMILESC[C@@H]1C(c2ccccc2)/C(=C\c2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H16F3NO3S/c1-13-17(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)18(24)23(13)27(25,26)19(20,21)22/h2-13,17H,1H3/b16-12+/t13-,17?/m1/s1
InChIKeyYWJRYNXIXOEADL-SPBLJZMUSA-N
MW395.40 g/mol
LogP3.93
Rot. Bonds3

About (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one

(3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one (PubChem CID 134951931) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
PubChem CID134951931
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name(3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
SMILESC[C@@H]1C(c2ccccc2)/C(=C\c2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H16F3NO3S/c1-13-17(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)18(24)23(13)27(25,26)19(20,21)22/h2-13,17H,1H3/b16-12+/t13-,17?/m1/s1
InChIKeyYWJRYNXIXOEADL-SPBLJZMUSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The IUPAC name of (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one (CID 134951931) is (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one.
What is the SMILES notation for (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The canonical SMILES for (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one is C[C@@H]1C(c2ccccc2)/C(=C\c2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The InChIKey is YWJRYNXIXOEADL-SPBLJZMUSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-13-17(15-10-6-3-7-11-15)16(12-14-8-4-2-5-9-14)18(24)23(13)27(25,26)19(20,21)22/h2-13,17H,1H3/b16-12+/t13-,17?/m1/s1.
What are the key properties of (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
(3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one has a molecular weight of 395.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-3-benzylidene-5-methyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one is sourced from PubChem (CID 134951931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).