tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

C36H36F3N3O6 — CID 24895682

About tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (PubChem CID 24895682) has the molecular formula C36H36F3N3O6 and a molecular weight of 663.69 g/mol. Its IUPAC name is tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
• PubChem CID: 24895682
• Molecular Formula: C36H36F3N3O6
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.26
• IUPAC Name: tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@H](N2C(=O)OC[C@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C36H36F3N3O6/c1-35(2,3)48-30(43)20-28(32(44)40-21-24-13-10-16-26(19-24)36(37,38)39)41-27(18-17-23-11-6-4-7-12-23)31(33(41)45)42-29(22-47-34(42)46)25-14-8-5-9-15-25/h4-19,27-29,31H,20-22H2,1-3H3,(H,40,44)/b18-17+/t27-,28+,29+,31-/m1/s1
• InChIKey: LKUIVHKULQTURX-JZKYQLLSSA-N
• XLogP: 5.91
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

The IUPAC name of tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (CID 24895682) is tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.

What is the SMILES notation for tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

The canonical SMILES for tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is CC(C)(C)OC(=O)C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@H](N2C(=O)OC[C@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1.

What is the InChIKey of tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

The InChIKey is LKUIVHKULQTURX-JZKYQLLSSA-N. The full InChI is InChI=1S/C36H36F3N3O6/c1-35(2,3)48-30(43)20-28(32(44)40-21-24-13-10-16-26(19-24)36(37,38)39)41-27(18-17-23-11-6-4-7-12-23)31(33(41)45)42-29(22-47-34(42)46)25-14-8-5-9-15-25/h4-19,27-29,31H,20-22H2,1-3H3,(H,40,44)/b18-17+/t27-,28+,29+,31-/m1/s1.

What are the key properties of tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?

tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate has a molecular weight of 663.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is sourced from PubChem (CID 24895682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).