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

C16H17ClF3NO4 — CID 134945218

IUPAC4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(F)(F)F)[C@H](C(=O)OC)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-14(22)10-11(16(18,19)20)13(15(23)24-2)21-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyARMSOBZPAQMWSF-YVECIDJPSA-N
MW379.76 g/mol
LogP2.88
Rot. Bonds4

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

4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134945218) has the molecular formula C16H17ClF3NO4 and a molecular weight of 379.76 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134945218
Molecular FormulaC16H17ClF3NO4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC Name4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(F)(F)F)[C@H](C(=O)OC)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-14(22)10-11(16(18,19)20)13(15(23)24-2)21-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyARMSOBZPAQMWSF-YVECIDJPSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 90886506
CID 90886506
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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134945218) is 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(F)(F)F)[C@H](C(=O)OC)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is ARMSOBZPAQMWSF-YVECIDJPSA-N. The full InChI is InChI=1S/C16H17ClF3NO4/c1-3-25-14(22)10-11(16(18,19)20)13(15(23)24-2)21-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,21H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 379.76 g/mol, XLogP of 2.88, 4 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 (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134945218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).