tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C30H36F3N3O5 — CID 122600949

About tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 122600949) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 122600949
• Molecular Formula: C30H36F3N3O5
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
• InChI: InChI=1S/C30H36F3N3O5/c1-29(2,3)41-28(40)36-18-24(37)15-25(36)27(39)34-17-23(13-12-20-8-5-4-6-9-20)35(26(38)19-34)16-21-10-7-11-22(14-21)30(31,32)33/h4-11,14,23-25,37H,12-13,15-19H2,1-3H3/t23-,24+,25-/m0/s1
• InChIKey: XGGIDHQCEAISQL-GVAUOCQISA-N
• XLogP: 4.25
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 122600949) is tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.

What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is XGGIDHQCEAISQL-GVAUOCQISA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-29(2,3)41-28(40)36-18-24(37)15-25(36)27(39)34-17-23(13-12-20-8-5-4-6-9-20)35(26(38)19-34)16-21-10-7-11-22(14-21)30(31,32)33/h4-11,14,23-25,37H,12-13,15-19H2,1-3H3/t23-,24+,25-/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 575.63 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-hydroxy-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122600949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).