ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate

C22H24BrNO5S — CID 46184238

IUPACethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(Br)cc2)[C@H]1C=O
InChIInChI=1S/C22H24BrNO5S/c1-3-29-21(26)12-17-13-24(30(27,28)19-10-4-15(2)5-11-19)22(20(17)14-25)16-6-8-18(23)9-7-16/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1
InChIKeySGFILDWRYMIGFU-PIPMEXSNSA-N
MW494.41 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate

ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate (PubChem CID 46184238) has the molecular formula C22H24BrNO5S and a molecular weight of 494.41 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
PubChem CID46184238
Molecular FormulaC22H24BrNO5S
Molecular Weight494.41 g/mol
Exact Mass493.06
IUPAC Nameethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(Br)cc2)[C@H]1C=O
InChIInChI=1S/C22H24BrNO5S/c1-3-29-21(26)12-17-13-24(30(27,28)19-10-4-15(2)5-11-19)22(20(17)14-25)16-6-8-18(23)9-7-16/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1
InChIKeySGFILDWRYMIGFU-PIPMEXSNSA-N
XLogP3.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-tert-butyl 2-(4-bromophenyl)-4-(hexylthio)-5-propyl-1-tosylpyrrolidine-3-carboxylate
CID 25141087
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-cyano-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 168335870
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 46184235
ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
CID 46184237
ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
CID 25138498
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate
CID 46184233
dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 71681259
ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 101045083
ethyl (2R,3R,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 101045084
ethyl 2-[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate
CID 101518272
ethyl 2-[(2S,3R,4E)-2-benzyl-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
CID 101518279
ethyl 2-[(3S,4R,5S)-5-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-nitropyrrolidin-3-yl]acetate
CID 101571195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate (CID 46184238) is ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(Br)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The InChIKey is SGFILDWRYMIGFU-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H24BrNO5S/c1-3-29-21(26)12-17-13-24(30(27,28)19-10-4-15(2)5-11-19)22(20(17)14-25)16-6-8-18(23)9-7-16/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1.
What are the key properties of ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate has a molecular weight of 494.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S,5S)-5-(4-bromophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 46184238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).