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

C16H18F3NO4 — CID 134945217

IUPAC4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-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]1c1ccccc1
InChIInChI=1S/C16H18F3NO4/c1-3-24-14(21)10-11(16(17,18)19)13(15(22)23-2)20-12(10)9-7-5-4-6-8-9/h4-8,10-13,20H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeySDNQYMOMUVUTNW-YVECIDJPSA-N
MW345.32 g/mol
LogP2.23
Rot. Bonds4

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

4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134945217) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134945217
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-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]1c1ccccc1
InChIInChI=1S/C16H18F3NO4/c1-3-24-14(21)10-11(16(17,18)19)13(15(22)23-2)20-12(10)9-7-5-4-6-8-9/h4-8,10-13,20H,3H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeySDNQYMOMUVUTNW-YVECIDJPSA-N
XLogP2.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.23
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)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134945217) is 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-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]1c1ccccc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is SDNQYMOMUVUTNW-YVECIDJPSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-3-24-14(21)10-11(16(17,18)19)13(15(22)23-2)20-12(10)9-7-5-4-6-8-9/h4-8,10-13,20H,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-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 345.32 g/mol, XLogP of 2.23, 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-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134945217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).