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

C19H24F3NO4 — CID 134945191

IUPAC4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2C)[C@H](C(=O)OC(C)(C)C)[C@H]1C(F)(F)F
InChIInChI=1S/C19H24F3NO4/c1-10-8-6-7-9-11(10)14-12(16(24)27-18(2,3)4)13(19(20,21)22)15(23-14)17(25)26-5/h6-9,12-15,23H,1-5H3/t12-,13-,14-,15-/m1/s1
InChIKeyWJCBUMCWTDWSIR-KBUPBQIOSA-N
MW387.40 g/mol
LogP3.32
Rot. Bonds3

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

4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134945191) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134945191
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2C)[C@H](C(=O)OC(C)(C)C)[C@H]1C(F)(F)F
InChIInChI=1S/C19H24F3NO4/c1-10-8-6-7-9-11(10)14-12(16(24)27-18(2,3)4)13(19(20,21)22)15(23-14)17(25)26-5/h6-9,12-15,23H,1-5H3/t12-,13-,14-,15-/m1/s1
InChIKeyWJCBUMCWTDWSIR-KBUPBQIOSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134945191) is 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2C)[C@H](C(=O)OC(C)(C)C)[C@H]1C(F)(F)F.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is WJCBUMCWTDWSIR-KBUPBQIOSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-10-8-6-7-9-11(10)14-12(16(24)27-18(2,3)4)13(19(20,21)22)15(23-14)17(25)26-5/h6-9,12-15,23H,1-5H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 387.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).