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

C17H20F3NO6S — CID 66772743

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H20F3NO6S/c1-16(2,3)27-15(24)21-9-10(8-12(21)14(22)23)28(25,26)13-7-5-4-6-11(13)17(18,19)20/h4-7,10,12H,8-9H2,1-3H3,(H,22,23)/t10-,12+/m1/s1
InChIKeyTVUHGOKNSKHDOB-PWSUYJOCSA-N
MW423.41 g/mol
LogP2.94
Rot. Bonds3

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

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66772743) has the molecular formula C17H20F3NO6S and a molecular weight of 423.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66772743
Molecular FormulaC17H20F3NO6S
Molecular Weight423.41 g/mol
Exact Mass423.10
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H20F3NO6S/c1-16(2,3)27-15(24)21-9-10(8-12(21)14(22)23)28(25,26)13-7-5-4-6-11(13)17(18,19)20/h4-7,10,12H,8-9H2,1-3H3,(H,22,23)/t10-,12+/m1/s1
InChIKeyTVUHGOKNSKHDOB-PWSUYJOCSA-N
XLogP2.94
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(3R)-3-(4-fluorophenyl)sulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 129466486
1-Tert-butyl 2-methyl 5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
CID 86775657
4-(Benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 19709530
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-2-carboxylic acid
CID 22819386
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid Ethyl Ester
CID 66770566
(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770596
1-(Tetrahydro-pyran-4-yl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic Acid
CID 66770725
(2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770806
4-[2-Ethoxycarbonyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66770890
4-[2-Carboxy-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidin-1-yl]-piperidine-1-carboxylic Acid Tert-butyl Ester
CID 66771018
(2S,4R)-1-tert-butyl 2-methyl 4-(4-fluoro-2-(trifluoromethyl)phenylsulfonyl)pyrrolidine-1,2-dicarboxylate
CID 66771094
(2S,4R)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 66771131

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66772743) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is TVUHGOKNSKHDOB-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H20F3NO6S/c1-16(2,3)27-15(24)21-9-10(8-12(21)14(22)23)28(25,26)13-7-5-4-6-11(13)17(18,19)20/h4-7,10,12H,8-9H2,1-3H3,(H,22,23)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 423.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66772743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).