tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate

C27H27F6NO4 — CID 162549675

About tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate (PubChem CID 162549675) has the molecular formula C27H27F6NO4 and a molecular weight of 543.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
• PubChem CID: 162549675
• Molecular Formula: C27H27F6NO4
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.18
• IUPAC Name: tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
• SMILES: C=C(O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H27F6NO4/c1-16(18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)37-17(2)25(19-9-7-6-8-10-19)12-11-22(35)34(25)23(36)38-24(3,4)5/h6-10,13-16H,2,11-12H2,1,3-5H3/t16-,25-/m1/s1
• InChIKey: OWMXFOGNLMCYOP-PUAOIOHZSA-N
• XLogP: 7.77
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate (CID 162549675) is tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate is C=C(O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?

The InChIKey is OWMXFOGNLMCYOP-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H27F6NO4/c1-16(18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)37-17(2)25(19-9-7-6-8-10-19)12-11-22(35)34(25)23(36)38-24(3,4)5/h6-10,13-16H,2,11-12H2,1,3-5H3/t16-,25-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 543.50 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162549675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).