(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C22H26ClNO4S — CID 90665659

IUPAC(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-12,17,19-20H,13H2,1-4H3,(H,25,26)/t17-,19+,20+/m1/s1
InChIKeyMWHMRNQLNHVBSC-HOJAQTOUSA-N
MW435.97 g/mol
LogP4.90
Rot. Bonds4

About (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 90665659) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID90665659
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-12,17,19-20H,13H2,1-4H3,(H,25,26)/t17-,19+,20+/m1/s1
InChIKeyMWHMRNQLNHVBSC-HOJAQTOUSA-N
XLogP4.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 90665659) is (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is Cc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is MWHMRNQLNHVBSC-HOJAQTOUSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-12,17,19-20H,13H2,1-4H3,(H,25,26)/t17-,19+,20+/m1/s1.
What are the key properties of (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 435.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90665659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).