(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H19F4NO6S — CID 66772312

IUPAC(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H19F4NO6S/c1-16(2,3)28-15(25)22-8-10(7-12(22)14(23)24)29(26,27)13-5-4-9(18)6-11(13)17(19,20)21/h4-6,10,12H,7-8H2,1-3H3,(H,23,24)/t10-,12+/m1/s1
InChIKeyUNFXKEHRXXFQDQ-PWSUYJOCSA-N
MW441.40 g/mol
LogP3.08
Rot. Bonds3

About (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 66772312) has the molecular formula C17H19F4NO6S and a molecular weight of 441.40 g/mol. Its IUPAC name is (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID66772312
Molecular FormulaC17H19F4NO6S
Molecular Weight441.40 g/mol
Exact Mass441.09
IUPAC Name(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H19F4NO6S/c1-16(2,3)28-15(25)22-8-10(7-12(22)14(23)24)29(26,27)13-5-4-9(18)6-11(13)17(19,20)21/h4-6,10,12H,7-8H2,1-3H3,(H,23,24)/t10-,12+/m1/s1
InChIKeyUNFXKEHRXXFQDQ-PWSUYJOCSA-N
XLogP3.08
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770735
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134283899
(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500218
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411340
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 68500139
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(2-oxo-1,3-oxazolidin-3-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142937
(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 160908235
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 87142784

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 66772312) is (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UNFXKEHRXXFQDQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H19F4NO6S/c1-16(2,3)28-15(25)22-8-10(7-12(22)14(23)24)29(26,27)13-5-4-9(18)6-11(13)17(19,20)21/h4-6,10,12H,7-8H2,1-3H3,(H,23,24)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66772312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).