methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C22H18F3N3O2 — CID 135026602

IUPACmethyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H18F3N3O2/c1-13-3-5-14(6-4-13)17-18(20(29)30-2)28-19(21(17,11-26)12-27)15-7-9-16(10-8-15)22(23,24)25/h3-10,17-19,28H,1-2H3/t17-,18+,19-/m0/s1
InChIKeyLEDPTVUDDBSPBB-OTWHNJEPSA-N
MW413.40 g/mol
LogP4.02
Rot. Bonds3

About methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 135026602) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID135026602
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Namemethyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H18F3N3O2/c1-13-3-5-14(6-4-13)17-18(20(29)30-2)28-19(21(17,11-26)12-27)15-7-9-16(10-8-15)22(23,24)25/h3-10,17-19,28H,1-2H3/t17-,18+,19-/m0/s1
InChIKeyLEDPTVUDDBSPBB-OTWHNJEPSA-N
XLogP4.02
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819335
methyl (2S,4R,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819339
methyl (2S,4S,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572223
methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44572224
methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44572225
methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572273
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44572275
methyl (2S,4S,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44573189
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44573190
methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134838417

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 135026602) is methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is LEDPTVUDDBSPBB-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-13-3-5-14(6-4-13)17-18(20(29)30-2)28-19(21(17,11-26)12-27)15-7-9-16(10-8-15)22(23,24)25/h3-10,17-19,28H,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).