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

C18H22F3NO4S — CID 66780275

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO4S/c1-17(2,3)26-16(24)22-10-11(9-13(22)15(23)25-4)27-14-8-6-5-7-12(14)18(19,20)21/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m1/s1
InChIKeyCIAHXJHTTOCKHE-YPMHNXCESA-N
MW405.44 g/mol
LogP4.35
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 66780275) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID66780275
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Sc2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO4S/c1-17(2,3)26-16(24)22-10-11(9-13(22)15(23)25-4)27-14-8-6-5-7-12(14)18(19,20)21/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m1/s1
InChIKeyCIAHXJHTTOCKHE-YPMHNXCESA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.35
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-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate (CID 66780275) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Sc2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CIAHXJHTTOCKHE-YPMHNXCESA-N. The full InChI is InChI=1S/C18H22F3NO4S/c1-17(2,3)26-16(24)22-10-11(9-13(22)15(23)25-4)27-14-8-6-5-7-12(14)18(19,20)21/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.35, 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-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66780275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).