ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

C25H33NO4S — CID 53382875

IUPACethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(C)C(C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C25H33NO4S/c1-7-30-24(27)21-18(3)23(25(4,5)6)26(22(21)19-11-9-8-10-12-19)31(28,29)20-15-13-17(2)14-16-20/h8-16,18,21-23H,7H2,1-6H3
InChIKeySRUTXTKEGAJHMS-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.97
Rot. Bonds5

About ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 53382875) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID53382875
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Nameethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(C)C(C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C25H33NO4S/c1-7-30-24(27)21-18(3)23(25(4,5)6)26(22(21)19-11-9-8-10-12-19)31(28,29)20-15-13-17(2)14-16-20/h8-16,18,21-23H,7H2,1-6H3
InChIKeySRUTXTKEGAJHMS-UHFFFAOYSA-N
XLogP4.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
methyl (2R,3R)-1-ethyl-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155517026
methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155543228
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610029
ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610051
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 6610079
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610083
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
CID 6610086

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (CID 53382875) is ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1C(C)C(C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is SRUTXTKEGAJHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-7-30-24(27)21-18(3)23(25(4,5)6)26(22(21)19-11-9-8-10-12-19)31(28,29)20-15-13-17(2)14-16-20/h8-16,18,21-23H,7H2,1-6H3.
What are the key properties of ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 443.61 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 53382875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).