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

C18H22F3NO6S — CID 66772934

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO6S/c1-17(2,3)28-16(24)22-10-11(9-13(22)15(23)27-4)29(25,26)14-8-6-5-7-12(14)18(19,20)21/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m1/s1
InChIKeyILNHHDVWOSHWFS-YPMHNXCESA-N
MW437.44 g/mol
LogP3.03
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 66772934) has the molecular formula C18H22F3NO6S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID66772934
Molecular FormulaC18H22F3NO6S
Molecular Weight437.44 g/mol
Exact Mass437.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO6S/c1-17(2,3)28-16(24)22-10-11(9-13(22)15(23)27-4)29(25,26)14-8-6-5-7-12(14)18(19,20)21/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m1/s1
InChIKeyILNHHDVWOSHWFS-YPMHNXCESA-N
XLogP3.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050239
2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
CID 12050240
1-Tert-butyl 2-methyl 5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
CID 86775657
(2S,4R)-4-(4-Fluoro-2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Methyl Ester
CID 66770389
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Ethyl Ester
CID 66770566
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid
CID 66770725
4-[2-Ethoxycarbonyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66770890
(2S,4S)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid ethyl ester
CID 66770899
4-[2-Carboxy-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66771018
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
ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771128

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate (CID 66772934) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(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]sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ILNHHDVWOSHWFS-YPMHNXCESA-N. The full InChI is InChI=1S/C18H22F3NO6S/c1-17(2,3)28-16(24)22-10-11(9-13(22)15(23)27-4)29(25,26)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]sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 437.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66772934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).