(2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine

C13H14F3NO2S — CID 134900415

IUPAC(2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESC=C[C@@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c1-2-11-8-9-12(10-6-4-3-5-7-10)17(11)20(18,19)13(14,15)16/h2-7,11-12H,1,8-9H2/t11-,12+/m1/s1
InChIKeyDXVCMTHDWBNWAV-NEPJUHHUSA-N
MW305.32 g/mol
LogP3.23
Rot. Bonds3

About (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine

(2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine (PubChem CID 134900415) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
PubChem CID134900415
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name(2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESC=C[C@@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c1-2-11-8-9-12(10-6-4-3-5-7-10)17(11)20(18,19)13(14,15)16/h2-7,11-12H,1,8-9H2/t11-,12+/m1/s1
InChIKeyDXVCMTHDWBNWAV-NEPJUHHUSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 44386545
Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
2-Benzyl-1lambda6,2-thiazolidine-1,1-dione
CID 13493128
(2R)-2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 32682004
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
CID 53315613
2-Benzyl-2,3-dihydro-1,2-thiazole 1,1-dioxide
CID 15418398
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
2-[(4-fluorophenyl)methyl]-3H-1,2-thiazole 1,1-dioxide
CID 53240151
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 53514527
N-(4-fluorobenzyl)-N-methylmethanesulfonamide
CID 60681387
N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide
CID 10319199
5-Methyl-3-phenyl-1-(trifluoromethylsulfonyl)-2,3-dihydropyrrole
CID 10732304

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The IUPAC name of (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine (CID 134900415) is (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine is C=C[C@@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The InChIKey is DXVCMTHDWBNWAV-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-2-11-8-9-12(10-6-4-3-5-7-10)17(11)20(18,19)13(14,15)16/h2-7,11-12H,1,8-9H2/t11-,12+/m1/s1.
What are the key properties of (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
(2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine has a molecular weight of 305.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 134900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).