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

C22H25NO5S — CID 46184233

IUPACethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C22H25NO5S/c1-3-28-21(25)13-18-14-23(29(26,27)19-11-9-16(2)10-12-19)22(20(18)15-24)17-7-5-4-6-8-17/h4-12,15,18,20,22H,3,13-14H2,1-2H3/t18-,20+,22-/m1/s1
InChIKeyIERLCROOGPOORJ-KAGYGMCKSA-N
MW415.51 g/mol
LogP3.13
Rot. Bonds7

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

ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate (PubChem CID 46184233) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate
PubChem CID46184233
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C22H25NO5S/c1-3-28-21(25)13-18-14-23(29(26,27)19-11-9-16(2)10-12-19)22(20(18)15-24)17-7-5-4-6-8-17/h4-12,15,18,20,22H,3,13-14H2,1-2H3/t18-,20+,22-/m1/s1
InChIKeyIERLCROOGPOORJ-KAGYGMCKSA-N
XLogP3.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.13
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
methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate
CID 101368610
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
(2RS,5SR)-5-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 69596768
(2R,5S)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596791
methyl 3-[(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoate
CID 69596795
(2RS,5RS)-5-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-pentanoic acid methyl ester
CID 69596798
ethyl (2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596800
ethyl (2R,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 69596844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate (CID 46184233) is ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate?
The InChIKey is IERLCROOGPOORJ-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-3-28-21(25)13-18-14-23(29(26,27)19-11-9-16(2)10-12-19)22(20(18)15-24)17-7-5-4-6-8-17/h4-12,15,18,20,22H,3,13-14H2,1-2H3/t18-,20+,22-/m1/s1.
What are the key properties of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate has a molecular weight of 415.51 g/mol, XLogP of 3.13, 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)-4-formyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 46184233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).