3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid

C15H21NO5S — CID 69321115

IUPAC3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(C)C)C(O)C2C(=O)O)cc1
InChIInChI=1S/C15H21NO5S/c1-9(2)12-8-16(13(14(12)17)15(18)19)22(20,21)11-6-4-10(3)5-7-11/h4-7,9,12-14,17H,8H2,1-3H3,(H,18,19)
InChIKeyQNUYZWZYGMSLNS-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.09
Rot. Bonds4

About 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid

3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 69321115) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID69321115
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(C)C)C(O)C2C(=O)O)cc1
InChIInChI=1S/C15H21NO5S/c1-9(2)12-8-16(13(14(12)17)15(18)19)22(20,21)11-6-4-10(3)5-7-11/h4-7,9,12-14,17H,8H2,1-3H3,(H,18,19)
InChIKeyQNUYZWZYGMSLNS-UHFFFAOYSA-N
XLogP1.09
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
5-(1-fluoroethyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 123600638
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
4-methyl-1-(4-methylphenyl)sulfonyl-3-methylsulfonyl-2-propan-2-ylimidazolidine
CID 17371171
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid (CID 69321115) is 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(C(C)C)C(O)C2C(=O)O)cc1.
What is the InChIKey of 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is QNUYZWZYGMSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9(2)12-8-16(13(14(12)17)15(18)19)22(20,21)11-6-4-10(3)5-7-11/h4-7,9,12-14,17H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid?
3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69321115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).