methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H18FNO4S — CID 123467187

IUPACmethyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18FNO4S/c1-10-4-6-12(7-5-10)21(18,19)16-9-11(15)8-14(16,2)13(17)20-3/h4-7,11H,8-9H2,1-3H3
InChIKeyXERLRHILLLMCOK-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.66
Rot. Bonds3

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

methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 123467187) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID123467187
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18FNO4S/c1-10-4-6-12(7-5-10)21(18,19)16-9-11(15)8-14(16,2)13(17)20-3/h4-7,11H,8-9H2,1-3H3
InChIKeyXERLRHILLLMCOK-UHFFFAOYSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.66
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
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
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
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 123467187) is methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1(C)CC(F)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XERLRHILLLMCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-4-6-12(7-5-10)21(18,19)16-9-11(15)8-14(16,2)13(17)20-3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123467187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).