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

C17H20F3NO4 — CID 134945187

IUPAC4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO4/c1-4-25-14(22)11-12(10-8-6-5-7-9-10)21-16(2,15(23)24-3)13(11)17(18,19)20/h5-9,11-13,21H,4H2,1-3H3/t11-,12+,13-,16+/m0/s1
InChIKeyYQDJJUPDVHUSTD-RSUWNVLCSA-N
MW359.34 g/mol
LogP2.62
Rot. Bonds4

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

4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134945187) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134945187
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO4/c1-4-25-14(22)11-12(10-8-6-5-7-9-10)21-16(2,15(23)24-3)13(11)17(18,19)20/h5-9,11-13,21H,4H2,1-3H3/t11-,12+,13-,16+/m0/s1
InChIKeyYQDJJUPDVHUSTD-RSUWNVLCSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134945187) is 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@H]1C(F)(F)F.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is YQDJJUPDVHUSTD-RSUWNVLCSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-4-25-14(22)11-12(10-8-6-5-7-9-10)21-16(2,15(23)24-3)13(11)17(18,19)20/h5-9,11-13,21H,4H2,1-3H3/t11-,12+,13-,16+/m0/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 359.34 g/mol, XLogP of 2.62, 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)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).