methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C13H13BrF3NO4S — CID 66771097

IUPACmethyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CN1
InChIInChI=1S/C13H13BrF3NO4S/c1-22-12(19)10-5-8(6-18-10)23(20,21)11-3-2-7(14)4-9(11)13(15,16)17/h2-4,8,10,18H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyZYUBYEUXMHOIFF-SCZZXKLOSA-N
MW416.22 g/mol
LogP2.15
Rot. Bonds3

About methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66771097) has the molecular formula C13H13BrF3NO4S and a molecular weight of 416.22 g/mol. Its IUPAC name is methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66771097
Molecular FormulaC13H13BrF3NO4S
Molecular Weight416.22 g/mol
Exact Mass414.97
IUPAC Namemethyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CN1
InChIInChI=1S/C13H13BrF3NO4S/c1-22-12(19)10-5-8(6-18-10)23(20,21)11-3-2-7(14)4-9(11)13(15,16)17/h2-4,8,10,18H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyZYUBYEUXMHOIFF-SCZZXKLOSA-N
XLogP2.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66771097) is methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CN1.
What is the InChIKey of methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZYUBYEUXMHOIFF-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H13BrF3NO4S/c1-22-12(19)10-5-8(6-18-10)23(20,21)11-3-2-7(14)4-9(11)13(15,16)17/h2-4,8,10,18H,5-6H2,1H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 416.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).