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

C24H24F3NO4 — CID 134957512

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)[C@H](/C=C/c2ccccc2)N[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C24H24F3NO4/c1-3-32-22(30)23(24(25,26)27)18(15-14-16-10-6-4-7-11-16)28-20(21(29)31-2)19(23)17-12-8-5-9-13-17/h4-15,18-20,28H,3H2,1-2H3/b15-14+/t18-,19+,20-,23-/m0/s1
InChIKeyLHVVUMMHLBVZGH-PDKMAENOSA-N
MW447.45 g/mol
LogP4.11
Rot. Bonds6

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

4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134957512) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134957512
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)[C@H](/C=C/c2ccccc2)N[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C24H24F3NO4/c1-3-32-22(30)23(24(25,26)27)18(15-14-16-10-6-4-7-11-16)28-20(21(29)31-2)19(23)17-12-8-5-9-13-17/h4-15,18-20,28H,3H2,1-2H3/b15-14+/t18-,19+,20-,23-/m0/s1
InChIKeyLHVVUMMHLBVZGH-PDKMAENOSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.11
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 (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134957512) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@]1(C(F)(F)F)[C@H](/C=C/c2ccccc2)N[C@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is LHVVUMMHLBVZGH-PDKMAENOSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-3-32-22(30)23(24(25,26)27)18(15-14-16-10-6-4-7-11-16)28-20(21(29)31-2)19(23)17-12-8-5-9-13-17/h4-15,18-20,28H,3H2,1-2H3/b15-14+/t18-,19+,20-,23-/m0/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 447.45 g/mol, XLogP of 4.11, 6 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)-3-phenyl-5-[(E)-2-phenylethenyl]-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134957512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).