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

C22H21BrF3NO4 — CID 134957513

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-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(Br)cc1
InChIInChI=1S/C22H21BrF3NO4/c1-3-31-20(29)21(22(24,25)26)16(13-7-5-4-6-8-13)17(19(28)30-2)27-18(21)14-9-11-15(23)12-10-14/h4-12,16-18,27H,3H2,1-2H3/t16-,17+,18+,21-/m1/s1
InChIKeyVRWYOCBBHKDSCB-OEMYIYORSA-N
MW500.31 g/mol
LogP4.53
Rot. Bonds5

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

4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134957513) has the molecular formula C22H21BrF3NO4 and a molecular weight of 500.31 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134957513
Molecular FormulaC22H21BrF3NO4
Molecular Weight500.31 g/mol
Exact Mass499.06
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-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(Br)cc1
InChIInChI=1S/C22H21BrF3NO4/c1-3-31-20(29)21(22(24,25)26)16(13-7-5-4-6-8-13)17(19(28)30-2)27-18(21)14-9-11-15(23)12-10-14/h4-12,16-18,27H,3H2,1-2H3/t16-,17+,18+,21-/m1/s1
InChIKeyVRWYOCBBHKDSCB-OEMYIYORSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134956764
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)-5-(4-cyanophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957508
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
4-O-ethyl 2-O-methyl (2S,3R,4R,5S)-3-(2-bromophenyl)-5-(4-bromophenyl)-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957514

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134957513) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-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-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-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(Br)cc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is VRWYOCBBHKDSCB-OEMYIYORSA-N. The full InChI is InChI=1S/C22H21BrF3NO4/c1-3-31-20(29)21(22(24,25)26)16(13-7-5-4-6-8-13)17(19(28)30-2)27-18(21)14-9-11-15(23)12-10-14/h4-12,16-18,27H,3H2,1-2H3/t16-,17+,18+,21-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 500.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134957513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).