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

C13H13F4NO4S — CID 66770389

IUPACmethyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CN1
InChIInChI=1S/C13H13F4NO4S/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
InChIKeyDZZPCIUOLLMCIC-SCZZXKLOSA-N
MW355.31 g/mol
LogP1.52
Rot. Bonds3

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

methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66770389) has the molecular formula C13H13F4NO4S and a molecular weight of 355.31 g/mol. Its IUPAC name is methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66770389
Molecular FormulaC13H13F4NO4S
Molecular Weight355.31 g/mol
Exact Mass355.05
IUPAC Namemethyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CN1
InChIInChI=1S/C13H13F4NO4S/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
InChIKeyDZZPCIUOLLMCIC-SCZZXKLOSA-N
XLogP1.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Ethyl Ester
CID 66770566
(2S,4S)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid ethyl ester
CID 66770899
cyanomethyl (2S,4R)-1-carbamoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate;hydrochloride
CID 66771068
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
(2S,4R)-4-(4-bromo-2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 66771097
ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771128
(2S,4R)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 66771131
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66772312
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772903
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772934
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1,2-dicarboxylate
CID 66776986
(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 67278593

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66770389) is methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CN1.
What is the InChIKey of methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DZZPCIUOLLMCIC-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H13F4NO4S/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-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 1.52, 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-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66770389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).