4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate

C23H21F3N2O4 — CID 134957508

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N2O4/c1-3-32-21(30)22(23(24,25)26)17(15-7-5-4-6-8-15)18(20(29)31-2)28-19(22)16-11-9-14(13-27)10-12-16/h4-12,17-19,28H,3H2,1-2H3/t17-,18+,19+,22-/m1/s1
InChIKeySIOITMIZZPOIPS-MDPIYQRISA-N
MW446.43 g/mol
LogP3.64
Rot. Bonds5

About 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate

4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134957508) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134957508
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N2O4/c1-3-32-21(30)22(23(24,25)26)17(15-7-5-4-6-8-15)18(20(29)31-2)28-19(22)16-11-9-14(13-27)10-12-16/h4-12,17-19,28H,3H2,1-2H3/t17-,18+,19+,22-/m1/s1
InChIKeySIOITMIZZPOIPS-MDPIYQRISA-N
XLogP3.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945190
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945191
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3,5-diphenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957509
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957510
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957512

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134957508) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is SIOITMIZZPOIPS-MDPIYQRISA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-3-32-21(30)22(23(24,25)26)17(15-7-5-4-6-8-15)18(20(29)31-2)28-19(22)16-11-9-14(13-27)10-12-16/h4-12,17-19,28H,3H2,1-2H3/t17-,18+,19+,22-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134957508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).