methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H26INO4S — CID 101398730

IUPACmethyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C[C@H](I)C(C)(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26INO4S/c1-16-10-12-18(13-11-16)29(26,27)24-21(2,3)19(23)15-22(24,20(25)28-4)14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3/t19-,22+/m0/s1
InChIKeyPKIHWRAXDNHWDB-SIKLNZKXSA-N
MW527.42 g/mol
LogP4.13
Rot. Bonds5

About methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 101398730) has the molecular formula C22H26INO4S and a molecular weight of 527.42 g/mol. Its IUPAC name is methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID101398730
Molecular FormulaC22H26INO4S
Molecular Weight527.42 g/mol
Exact Mass527.06
IUPAC Namemethyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C[C@H](I)C(C)(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26INO4S/c1-16-10-12-18(13-11-16)29(26,27)24-21(2,3)19(23)15-22(24,20(25)28-4)14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3/t19-,22+/m0/s1
InChIKeyPKIHWRAXDNHWDB-SIKLNZKXSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134870523
methyl (2R,4S)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134918905
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 101398730) is methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)C[C@H](I)C(C)(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PKIHWRAXDNHWDB-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H26INO4S/c1-16-10-12-18(13-11-16)29(26,27)24-21(2,3)19(23)15-22(24,20(25)28-4)14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 527.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 101398730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).