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

C12H17NO5S — CID 69463844

IUPAC(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1.O
InChIInChI=1S/C12H15NO4S.H2O/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);1H2/t11-;/m0./s1
InChIKeyHQJWDHYFSJMNPB-MERQFXBCSA-N
MW287.34 g/mol
LogP0.41
Rot. Bonds3

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

(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate (PubChem CID 69463844) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate
PubChem CID69463844
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1.O
InChIInChI=1S/C12H15NO4S.H2O/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);1H2/t11-;/m0./s1
InChIKeyHQJWDHYFSJMNPB-MERQFXBCSA-N
XLogP0.41
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.41
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;hydrate?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate (CID 69463844) is (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1.O.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate?
The InChIKey is HQJWDHYFSJMNPB-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15NO4S.H2O/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);1H2/t11-;/m0./s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate?
(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid;hydrate has a molecular weight of 287.34 g/mol, XLogP of 0.41, 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;hydrate is sourced from PubChem (CID 69463844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).