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

C26H23BrF3NO4 — CID 134956764

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccc3ccccc3c2)[C@@H](C(=O)OC)N[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C26H23BrF3NO4/c1-3-35-24(33)25(26(28,29)30)20(18-9-8-15-6-4-5-7-17(15)14-18)21(23(32)34-2)31-22(25)16-10-12-19(27)13-11-16/h4-14,20-22,31H,3H2,1-2H3/t20-,21+,22+,25-/m1/s1
InChIKeyRYCYSCQAGYKYHG-HXKBJWFLSA-N
MW550.37 g/mol
LogP5.68
Rot. Bonds5

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

4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134956764) has the molecular formula C26H23BrF3NO4 and a molecular weight of 550.37 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134956764
Molecular FormulaC26H23BrF3NO4
Molecular Weight550.37 g/mol
Exact Mass549.08
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccc3ccccc3c2)[C@@H](C(=O)OC)N[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C26H23BrF3NO4/c1-3-35-24(33)25(26(28,29)30)20(18-9-8-15-6-4-5-7-17(15)14-18)21(23(32)34-2)31-22(25)16-10-12-19(27)13-11-16/h4-14,20-22,31H,3H2,1-2H3/t20-,21+,22+,25-/m1/s1
InChIKeyRYCYSCQAGYKYHG-HXKBJWFLSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957513
4-O-ethyl 2-O-methyl (2S,3R,4R,5S)-3-(2-bromophenyl)-5-(4-bromophenyl)-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957514
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 134957678
4-O-ethyl 2-O-methyl (2S,3S,4R)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 166449165
dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
CID 12012187
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
CID 12012189
dimethyl (2R,4R,5S)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
CID 14040015
4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate
CID 44518853
4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
CID 101417585
7-O-ethyl 4-O-methyl (4R,6S,7R)-6-(4-bromophenyl)-5-azaspiro[2.4]heptane-4,7-dicarboxylate
CID 101785713
7-O-ethyl 4-O-methyl (4R,6S,7R)-6-(4-bromophenyl)-4-methyl-5-azaspiro[2.4]heptane-4,7-dicarboxylate
CID 101785714

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 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) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-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-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@]1(C(F)(F)F)[C@H](c2ccc3ccccc3c2)[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-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is RYCYSCQAGYKYHG-HXKBJWFLSA-N. The full InChI is InChI=1S/C26H23BrF3NO4/c1-3-35-24(33)25(26(28,29)30)20(18-9-8-15-6-4-5-7-17(15)14-18)21(23(32)34-2)31-22(25)16-10-12-19(27)13-11-16/h4-14,20-22,31H,3H2,1-2H3/t20-,21+,22+,25-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 550.37 g/mol, XLogP of 5.68, 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-naphthalen-2-yl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134956764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).