methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C13H16FNO4S — CID 135039084

IUPACmethyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16FNO4S/c1-9-3-5-11(6-4-9)20(17,18)15-8-10(14)7-12(15)13(16)19-2/h3-6,10,12H,7-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyBYCGXJFLIVGJTD-PWSUYJOCSA-N
MW301.34 g/mol
LogP1.27
Rot. Bonds3

About methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 135039084) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID135039084
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namemethyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16FNO4S/c1-9-3-5-11(6-4-9)20(17,18)15-8-10(14)7-12(15)13(16)19-2/h3-6,10,12H,7-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyBYCGXJFLIVGJTD-PWSUYJOCSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
Methyl 1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylate
CID 650864
3-(4-Methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5308776
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
1-((3-(Trifluoromethyl)phenyl)sulfonyl)pyrrolidine-2-carboxylic acid
CID 2777712
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 135039084) is methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is BYCGXJFLIVGJTD-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-3-5-11(6-4-9)20(17,18)15-8-10(14)7-12(15)13(16)19-2/h3-6,10,12H,7-8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 135039084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).