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

C23H24F3NO4 — CID 134957510

IUPAC4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-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]1c1cccc(C)c1
InChIInChI=1S/C23H24F3NO4/c1-4-31-21(29)22(23(24,25)26)17(15-10-6-5-7-11-15)18(20(28)30-3)27-19(22)16-12-8-9-14(2)13-16/h5-13,17-19,27H,4H2,1-3H3/t17-,18+,19+,22-/m1/s1
InChIKeyJVCZZRFNXQAUEH-MDPIYQRISA-N
MW435.44 g/mol
LogP4.08
Rot. Bonds5

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

4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134957510) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134957510
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-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]1c1cccc(C)c1
InChIInChI=1S/C23H24F3NO4/c1-4-31-21(29)22(23(24,25)26)17(15-10-6-5-7-11-15)18(20(28)30-3)27-19(22)16-12-8-9-14(2)13-16/h5-13,17-19,27H,4H2,1-3H3/t17-,18+,19+,22-/m1/s1
InChIKeyJVCZZRFNXQAUEH-MDPIYQRISA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.08
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)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134957510) is 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-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-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-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]1c1cccc(C)c1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is JVCZZRFNXQAUEH-MDPIYQRISA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-4-31-21(29)22(23(24,25)26)17(15-10-6-5-7-11-15)18(20(28)30-3)27-19(22)16-12-8-9-14(2)13-16/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-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 435.44 g/mol, XLogP of 4.08, 5 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)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134957510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).