ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

C57H61F3N6O8 — CID 158906592

About ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 158906592) has the molecular formula C57H61F3N6O8 and a molecular weight of 1015.14 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• PubChem CID: 158906592
• Molecular Formula: C57H61F3N6O8
• Molecular Weight: 1015.14 g/mol
• Exact Mass: 1014.45
• IUPAC Name: ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CNC[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.CCOC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C31H31F3N4O4.C26H30N2O4/c1-3-40-29(39)25-19-38(30-35-15-13-27(37-30)31(32,33)34)18-23(25)17-21-9-11-24(12-10-21)41-16-14-26-20(2)42-28(36-26)22-7-5-4-6-8-22;1-3-30-26(29)23-17-27-16-21(23)15-19-9-11-22(12-10-19)31-14-13-24-18(2)32-25(28-24)20-7-5-4-6-8-20/h4-13,15,23,25H,3,14,16-19H2,1-2H3;4-12,21,23,27H,3,13-17H2,1-2H3/t23-,25+;21-,23+/m10/s1
• InChIKey: JGCUXXMWNYHSCN-SDBDOFFUSA-N
• XLogP: 10.15
• TPSA: 164.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.14
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 158906592) is ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CNC[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.CCOC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

The InChIKey is JGCUXXMWNYHSCN-SDBDOFFUSA-N. The full InChI is InChI=1S/C31H31F3N4O4.C26H30N2O4/c1-3-40-29(39)25-19-38(30-35-15-13-27(37-30)31(32,33)34)18-23(25)17-21-9-11-24(12-10-21)41-16-14-26-20(2)42-28(36-26)22-7-5-4-6-8-22;1-3-30-26(29)23-17-27-16-21(23)15-19-9-11-22(12-10-19)31-14-13-24-18(2)32-25(28-24)20-7-5-4-6-8-20/h4-13,15,23,25H,3,14,16-19H2,1-2H3;4-12,21,23,27H,3,13-17H2,1-2H3/t23-,25+;21-,23+/m10/s1.

What are the key properties of ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?

ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 1015.14 g/mol, XLogP of 10.15, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 158906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).