tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate

C37H48NO5PSi — CID 11331199

About tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate

tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 11331199) has the molecular formula C37H48NO5PSi and a molecular weight of 645.85 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
• PubChem CID: 11331199
• Molecular Formula: C37H48NO5PSi
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.30
• IUPAC Name: tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H48NO5PSi/c1-26(43-45(8,9)37(5,6)7)32-30(38-34(32)40)25-31(39)33(35(41)42-36(2,3)4)44(27-19-13-10-14-20-27,28-21-15-11-16-22-28)29-23-17-12-18-24-29/h10-24,26,30,32H,25H2,1-9H3,(H,38,40)/t26-,30-,32-/m1/s1
• InChIKey: HJRAKABRKPDTSZ-HUDILLDJSA-N
• XLogP: 5.98
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate?

The IUPAC name of tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate (CID 11331199) is tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate.

What is the SMILES notation for tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate?

The canonical SMILES for tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate?

The InChIKey is HJRAKABRKPDTSZ-HUDILLDJSA-N. The full InChI is InChI=1S/C37H48NO5PSi/c1-26(43-45(8,9)37(5,6)7)32-30(38-34(32)40)25-31(39)33(35(41)42-36(2,3)4)44(27-19-13-10-14-20-27,28-21-15-11-16-22-28)29-23-17-12-18-24-29/h10-24,26,30,32H,25H2,1-9H3,(H,38,40)/t26-,30-,32-/m1/s1.

What are the key properties of tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate?

tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 645.85 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 11331199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).