dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

C21H29NO6S — CID 134947219

IUPACdimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](C(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO6S/c1-8-15-13-21(18(23)27-6,19(24)28-7)17(20(3,4)5)22(15)29(25,26)16-11-9-14(2)10-12-16/h8-12,15,17H,1,13H2,2-7H3/t15-,17+/m0/s1
InChIKeyJEGUQCFJYRFUQV-DOTOQJQBSA-N
MW423.53 g/mol
LogP2.69
Rot. Bonds5

About dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (PubChem CID 134947219) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
PubChem CID134947219
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Namedimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](C(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO6S/c1-8-15-13-21(18(23)27-6,19(24)28-7)17(20(3,4)5)22(15)29(25,26)16-11-9-14(2)10-12-16/h8-12,15,17H,1,13H2,2-7H3/t15-,17+/m0/s1
InChIKeyJEGUQCFJYRFUQV-DOTOQJQBSA-N
XLogP2.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate
CID 53384268
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217633
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650
Methyl 2-(4-(tert-butyl)-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217677
Methyl 2-(7-oxo-6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217687

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (CID 134947219) is dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](C(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The InChIKey is JEGUQCFJYRFUQV-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-8-15-13-21(18(23)27-6,19(24)28-7)17(20(3,4)5)22(15)29(25,26)16-11-9-14(2)10-12-16/h8-12,15,17H,1,13H2,2-7H3/t15-,17+/m0/s1.
What are the key properties of dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate has a molecular weight of 423.53 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 134947219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).