1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate

C18H21F4NO4S — CID 66776986

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F4NO4S/c1-17(2,3)27-16(25)23-9-11(8-13(23)15(24)26-4)28-14-6-5-10(19)7-12(14)18(20,21)22/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
InChIKeyJYWGADRJQWPZNG-YPMHNXCESA-N
MW423.43 g/mol
LogP4.49
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 66776986) has the molecular formula C18H21F4NO4S and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID66776986
Molecular FormulaC18H21F4NO4S
Molecular Weight423.43 g/mol
Exact Mass423.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F4NO4S/c1-17(2,3)27-16(25)23-9-11(8-13(23)15(24)26-4)28-14-6-5-10(19)7-12(14)18(20,21)22/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
InChIKeyJYWGADRJQWPZNG-YPMHNXCESA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate (CID 66776986) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JYWGADRJQWPZNG-YPMHNXCESA-N. The full InChI is InChI=1S/C18H21F4NO4S/c1-17(2,3)27-16(25)23-9-11(8-13(23)15(24)26-4)28-14-6-5-10(19)7-12(14)18(20,21)22/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 423.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66776986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).