(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H15NO4S — CID 691957

IUPAC(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyCGPHGPCHVUSFFA-NSHDSACASA-N
MW269.32 g/mol
LogP1.23
Rot. Bonds3

About (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 691957) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID691957
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyCGPHGPCHVUSFFA-NSHDSACASA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 691957) is (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is CGPHGPCHVUSFFA-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 691957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).