[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate

C21H32INO4Si — CID 70457954

About [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate

[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate (PubChem CID 70457954) has the molecular formula C21H32INO4Si and a molecular weight of 517.48 g/mol. Its IUPAC name is [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate.

Molecular Properties

• Compound Name: [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
• PubChem CID: 70457954
• Molecular Formula: C21H32INO4Si
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.11
• IUPAC Name: [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
• SMILES: C[C@H](C(=O)OC(I)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H32INO4Si/c1-13(20(25)26-18(22)15-11-9-8-10-12-15)17-16(19(24)23-17)14(2)27-28(6,7)21(3,4)5/h8-14,16-18H,1-7H3,(H,23,24)/t13-,14+,16+,17+,18?/m0/s1
• InChIKey: PFOWGXINIZCQOF-BGDHGMISSA-N
• XLogP: 4.82
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?

The IUPAC name of [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate (CID 70457954) is [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate.

What is the SMILES notation for [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?

The canonical SMILES for [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate is C[C@H](C(=O)OC(I)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?

The InChIKey is PFOWGXINIZCQOF-BGDHGMISSA-N. The full InChI is InChI=1S/C21H32INO4Si/c1-13(20(25)26-18(22)15-11-9-8-10-12-15)17-16(19(24)23-17)14(2)27-28(6,7)21(3,4)5/h8-14,16-18H,1-7H3,(H,23,24)/t13-,14+,16+,17+,18?/m0/s1.

What are the key properties of [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?

[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate has a molecular weight of 517.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate is sourced from PubChem (CID 70457954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).