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

C23H24F3NO5 — CID 134957506

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-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(OC)cc1
InChIInChI=1S/C23H24F3NO5/c1-4-32-21(29)22(23(24,25)26)17(14-8-6-5-7-9-14)18(20(28)31-3)27-19(22)15-10-12-16(30-2)13-11-15/h5-13,17-19,27H,4H2,1-3H3/t17-,18+,19+,22-/m1/s1
InChIKeyLIYRKJDUSQVOLD-MDPIYQRISA-N
MW451.44 g/mol
LogP3.78
Rot. Bonds6

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

4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134957506) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134957506
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-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(OC)cc1
InChIInChI=1S/C23H24F3NO5/c1-4-32-21(29)22(23(24,25)26)17(14-8-6-5-7-9-14)18(20(28)31-3)27-19(22)15-10-12-16(30-2)13-11-15/h5-13,17-19,27H,4H2,1-3H3/t17-,18+,19+,22-/m1/s1
InChIKeyLIYRKJDUSQVOLD-MDPIYQRISA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134957506) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-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-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-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(OC)cc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is LIYRKJDUSQVOLD-MDPIYQRISA-N. The full InChI is InChI=1S/C23H24F3NO5/c1-4-32-21(29)22(23(24,25)26)17(14-8-6-5-7-9-14)18(20(28)31-3)27-19(22)15-10-12-16(30-2)13-11-15/h5-13,17-19,27H,4H2,1-3H3/t17-,18+,19+,22-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 451.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134957506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).