methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

C20H23NO4S — CID 12025292

IUPACmethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CCC(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-15-9-11-17(12-10-15)26(23,24)21-18(16-7-5-4-6-8-16)13-14-20(21,2)19(22)25-3/h4-12,18H,13-14H2,1-3H3
InChIKeyLNMBYNQJBRFUCF-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 12025292) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID12025292
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CCC(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-15-9-11-17(12-10-15)26(23,24)21-18(16-7-5-4-6-8-16)13-14-20(21,2)19(22)25-3/h4-12,18H,13-14H2,1-3H3
InChIKeyLNMBYNQJBRFUCF-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
CID 101488137
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (CID 12025292) is methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is COC(=O)C1(C)CCC(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is LNMBYNQJBRFUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-9-11-17(12-10-15)26(23,24)21-18(16-7-5-4-6-8-16)13-14-20(21,2)19(22)25-3/h4-12,18H,13-14H2,1-3H3.
What are the key properties of methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 12025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).