ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

C25H26N2O4S — CID 11525241

IUPACethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESC=CC1(C=C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C25H26N2O4S/c1-5-24(6-2)18-27(32(29,30)21-15-13-19(4)14-16-21)22(20-11-9-8-10-12-20)25(24,17-26)23(28)31-7-3/h5-6,8-16,22H,1-2,7,18H2,3-4H3/t22-,25+/m1/s1
InChIKeyNXVGKNYDZTWTHD-RDGATRHJSA-N
MW450.56 g/mol
LogP4.17
Rot. Bonds7

About ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 11525241) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID11525241
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Nameethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESC=CC1(C=C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OCC
InChIInChI=1S/C25H26N2O4S/c1-5-24(6-2)18-27(32(29,30)21-15-13-19(4)14-16-21)22(20-11-9-8-10-12-20)25(24,17-26)23(28)31-7-3/h5-6,8-16,22H,1-2,7,18H2,3-4H3/t22-,25+/m1/s1
InChIKeyNXVGKNYDZTWTHD-RDGATRHJSA-N
XLogP4.17
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610029
ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610049
ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610051
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610083
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
CID 6610086
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610087
methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
2-[(3S)-2-benzyl-1,1-diketo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester
CID 24747498
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359095

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (CID 11525241) is ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is C=CC1(C=C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is NXVGKNYDZTWTHD-RDGATRHJSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-5-24(6-2)18-27(32(29,30)21-15-13-19(4)14-16-21)22(20-11-9-8-10-12-20)25(24,17-26)23(28)31-7-3/h5-6,8-16,22H,1-2,7,18H2,3-4H3/t22-,25+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-cyano-4,4-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11525241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).