methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C17H18F3NO6S — CID 86646843

IUPACmethyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)CC(C)=O
InChIInChI=1S/C17H18F3NO6S/c1-10(22)7-15(23)21-9-11(8-13(21)16(24)27-2)28(25,26)14-6-4-3-5-12(14)17(18,19)20/h3-6,11,13H,7-9H2,1-2H3/t11-,13-/m1/s1
InChIKeySGNBAXPADSYIBL-DGCLKSJQSA-N
MW421.39 g/mol
LogP1.60
Rot. Bonds5

About methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 86646843) has the molecular formula C17H18F3NO6S and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID86646843
Molecular FormulaC17H18F3NO6S
Molecular Weight421.39 g/mol
Exact Mass421.08
IUPAC Namemethyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)CC(C)=O
InChIInChI=1S/C17H18F3NO6S/c1-10(22)7-15(23)21-9-11(8-13(21)16(24)27-2)28(25,26)14-6-4-3-5-12(14)17(18,19)20/h3-6,11,13H,7-9H2,1-2H3/t11-,13-/m1/s1
InChIKeySGNBAXPADSYIBL-DGCLKSJQSA-N
XLogP1.60
TPSA97.82 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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 86646843) is methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)CC(C)=O.
What is the InChIKey of methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SGNBAXPADSYIBL-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H18F3NO6S/c1-10(22)7-15(23)21-9-11(8-13(21)16(24)27-2)28(25,26)14-6-4-3-5-12(14)17(18,19)20/h3-6,11,13H,7-9H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 421.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).