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

C14H19NO4S — CID 76663943

IUPACmethyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-4-6-12(7-5-10)20(17,18)15-9-11(2)8-13(15)14(16)19-3/h4-7,11,13H,8-9H2,1-3H3
InChIKeyFPFUWQGBGRDLRH-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds3

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

methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 76663943) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID76663943
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-4-6-12(7-5-10)20(17,18)15-9-11(2)8-13(15)14(16)19-3/h4-7,11,13H,8-9H2,1-3H3
InChIKeyFPFUWQGBGRDLRH-UHFFFAOYSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
CID 166643397

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 76663943) is methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is FPFUWQGBGRDLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-4-6-12(7-5-10)20(17,18)15-9-11(2)8-13(15)14(16)19-3/h4-7,11,13H,8-9H2,1-3H3.
What are the key properties of methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 76663943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).