(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H14FNO4S — CID 61137258

IUPAC(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C12H14FNO4S/c1-8-4-5-9(7-10(8)13)19(17,18)14-6-2-3-11(14)12(15)16/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUKFKXEJEYNEWHR-NSHDSACASA-N
MW287.31 g/mol
LogP1.37
Rot. Bonds3

About (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 61137258) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID61137258
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C12H14FNO4S/c1-8-4-5-9(7-10(8)13)19(17,18)14-6-2-3-11(14)12(15)16/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUKFKXEJEYNEWHR-NSHDSACASA-N
XLogP1.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 61137258) is (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is UKFKXEJEYNEWHR-NSHDSACASA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8-4-5-9(7-10(8)13)19(17,18)14-6-2-3-11(14)12(15)16/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).