1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid

C13H16FNO5S — CID 43172909

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO5S/c1-20-11-6-12(13(16)17)15(7-11)21(18,19)8-9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)
InChIKeyIUJUEWPJSDRRNL-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.83
Rot. Bonds5

About 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43172909) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43172909
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO5S/c1-20-11-6-12(13(16)17)15(7-11)21(18,19)8-9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)
InChIKeyIUJUEWPJSDRRNL-UHFFFAOYSA-N
XLogP0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (2S,4R)-4-hydroxy-1-tosylpyrrolidine-2-carboxylate
CID 6930803
trans-1-Benzenesulfonyl-4-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 18445902
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
1-Methanesulfonyl-4-(3-phenyl-acryloyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569081
N-Tosyl-4-hydroxy-l-proline methyl ester
CID 22295092
methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate
CID 12992982
(2S,4R)-1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 6362814
4-Acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 16263346
1-(Benzylsulfonyl)-4-hydroxyproline
CID 344428
1-(4-Fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3557191

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 43172909) is 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is IUJUEWPJSDRRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-20-11-6-12(13(16)17)15(7-11)21(18,19)8-9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43172909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).