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

C18H22F3NO4 — CID 134945190

IUPAC4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)[C@H]1C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-15(23)11-12(18(19,20)21)14(16(24)25-4)22-13(11)10-8-6-5-7-9-10/h5-9,11-14,22H,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyRNSSDHQFHVGHLQ-AAVRWANBSA-N
MW373.37 g/mol
LogP3.01
Rot. Bonds3

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

4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 134945190) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID134945190
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC(C)(C)C)[C@H]1C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-15(23)11-12(18(19,20)21)14(16(24)25-4)22-13(11)10-8-6-5-7-9-10/h5-9,11-14,22H,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyRNSSDHQFHVGHLQ-AAVRWANBSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.01
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-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate (CID 134945190) is 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[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-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is RNSSDHQFHVGHLQ-AAVRWANBSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-15(23)11-12(18(19,20)21)14(16(24)25-4)22-13(11)10-8-6-5-7-9-10/h5-9,11-14,22H,1-4H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 373.37 g/mol, XLogP of 3.01, 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-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134945190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).