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

C22H24FNO5S — CID 46184237

IUPACethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C22H24FNO5S/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
InChIKeyDCEDRWCRXHWURR-PIPMEXSNSA-N
MW433.50 g/mol
LogP3.26
Rot. Bonds7

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

ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate (PubChem CID 46184237) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
PubChem CID46184237
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Nameethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C22H24FNO5S/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
InChIKeyDCEDRWCRXHWURR-PIPMEXSNSA-N
XLogP3.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.26
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

Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 102527736
(2RS,5SR)-5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 22250450
3-[5-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
CID 22250457
3-[5-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid
CID 22250474
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid
CID 22250477
1-(4-Ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 22250523
4-[5-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
CID 22250526
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596717
(2RS,5RS)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596731
(2S,5S)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate (CID 46184237) is ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-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(F)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
The InChIKey is DCEDRWCRXHWURR-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H24FNO5S/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-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-5-(4-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate has a molecular weight of 433.50 g/mol, XLogP of 3.26, 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-fluorophenyl)-4-formyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 46184237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).