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

C23H24F3NO5S — CID 46184235

IUPACethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1C=O
InChIInChI=1S/C23H24F3NO5S/c1-3-32-21(29)12-17-13-27(33(30,31)19-10-4-15(2)5-11-19)22(20(17)14-28)16-6-8-18(9-7-16)23(24,25)26/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1
InChIKeyNPRDBGRERWXZDY-PIPMEXSNSA-N
MW483.51 g/mol
LogP4.14
Rot. Bonds7

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

ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate (PubChem CID 46184235) has the molecular formula C23H24F3NO5S and a molecular weight of 483.51 g/mol. Its IUPAC name is ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
PubChem CID46184235
Molecular FormulaC23H24F3NO5S
Molecular Weight483.51 g/mol
Exact Mass483.13
IUPAC Nameethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1C=O
InChIInChI=1S/C23H24F3NO5S/c1-3-32-21(29)12-17-13-27(33(30,31)19-10-4-15(2)5-11-19)22(20(17)14-28)16-6-8-18(9-7-16)23(24,25)26/h4-11,14,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22-/m1/s1
InChIKeyNPRDBGRERWXZDY-PIPMEXSNSA-N
XLogP4.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate
CID 6610061
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
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
(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-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate (CID 46184235) is ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The InChIKey is NPRDBGRERWXZDY-PIPMEXSNSA-N. The full InChI is InChI=1S/C23H24F3NO5S/c1-3-32-21(29)12-17-13-27(33(30,31)19-10-4-15(2)5-11-19)22(20(17)14-28)16-6-8-18(9-7-16)23(24,25)26/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)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
ethyl 2-[(3S,4S,5S)-4-formyl-1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate has a molecular weight of 483.51 g/mol, XLogP of 4.14, 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-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 46184235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).