tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C18H24F3NO7S2 — CID 87423617

IUPACtert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C18H24F3NO7S2/c1-17(2,3)29-16(23)22-10-13(9-12(22)11-28-30(4,24)25)31(26,27)15-8-6-5-7-14(15)18(19,20)21/h5-8,12-13H,9-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyZSAIXSZEMTUEMC-OLZOCXBDSA-N
MW487.52 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 87423617) has the molecular formula C18H24F3NO7S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID87423617
Molecular FormulaC18H24F3NO7S2
Molecular Weight487.52 g/mol
Exact Mass487.09
IUPAC Nametert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C18H24F3NO7S2/c1-17(2,3)29-16(23)22-10-13(9-12(22)11-28-30(4,24)25)31(26,27)15-8-6-5-7-14(15)18(19,20)21/h5-8,12-13H,9-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyZSAIXSZEMTUEMC-OLZOCXBDSA-N
XLogP2.83
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 87423617) is tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is ZSAIXSZEMTUEMC-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H24F3NO7S2/c1-17(2,3)29-16(23)22-10-13(9-12(22)11-28-30(4,24)25)31(26,27)15-8-6-5-7-14(15)18(19,20)21/h5-8,12-13H,9-11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87423617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).