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

C23H24N2O5S — CID 25138498

IUPACethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C#N)cc2)[C@H]1C=O
InChIInChI=1S/C23H24N2O5S/c1-3-30-22(27)12-19-14-25(31(28,29)20-10-4-16(2)5-11-20)23(21(19)15-26)18-8-6-17(13-24)7-9-18/h4-11,15,19,21,23H,3,12,14H2,1-2H3/t19-,21+,23-/m1/s1
InChIKeyROVJAFFYCMAPGU-UNWVZKJWSA-N
MW440.52 g/mol
LogP3.00
Rot. Bonds7

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

ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate (PubChem CID 25138498) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
PubChem CID25138498
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Nameethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C#N)cc2)[C@H]1C=O
InChIInChI=1S/C23H24N2O5S/c1-3-30-22(27)12-19-14-25(31(28,29)20-10-4-16(2)5-11-20)23(21(19)15-26)18-8-6-17(13-24)7-9-18/h4-11,15,19,21,23H,3,12,14H2,1-2H3/t19-,21+,23-/m1/s1
InChIKeyROVJAFFYCMAPGU-UNWVZKJWSA-N
XLogP3.00
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
CID 138963938
Leung758s
CID 139123117
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
2-Phenyl-3-(toluene-4-sulfonyl)-3-aza-bicyclo[3.1.0]hexane-1-carboxylic acid ethyl ester
CID 58907330
Ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 59988940
ethyl (2S,3R)-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 69560188
Ethyl 2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 69560190
ethyl (2R,3S)-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 69560194
Ethyl 2-[2-[2-(3-cyanophenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
CID 168151439
ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 11525241
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate
CID 46184233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate (CID 25138498) is ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-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(C#N)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The InChIKey is ROVJAFFYCMAPGU-UNWVZKJWSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-3-30-22(27)12-19-14-25(31(28,29)20-10-4-16(2)5-11-20)23(21(19)15-26)18-8-6-17(13-24)7-9-18/h4-11,15,19,21,23H,3,12,14H2,1-2H3/t19-,21+,23-/m1/s1.
What are the key properties of ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate has a molecular weight of 440.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S,5S)-5-(4-cyanophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 25138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).