benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate

C24H38BrNO4Si — CID 15392000

About benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate

benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate (PubChem CID 15392000) has the molecular formula C24H38BrNO4Si and a molecular weight of 512.56 g/mol. Its IUPAC name is benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
• PubChem CID: 15392000
• Molecular Formula: C24H38BrNO4Si
• Molecular Weight: 512.56 g/mol
• Exact Mass: 511.18
• IUPAC Name: benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
• SMILES: CC(C)C[C@H]1[C@H](O[C@@H](CCBr)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H38BrNO4Si/c1-17(2)15-19-21(22(27)26(19)31(6,7)24(3,4)5)30-20(13-14-25)23(28)29-16-18-11-9-8-10-12-18/h8-12,17,19-21H,13-16H2,1-7H3/t19-,20-,21-/m0/s1
• InChIKey: PHKSJPQOOJDLNG-ACRUOGEOSA-N
• XLogP: 5.53
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate?

The IUPAC name of benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate (CID 15392000) is benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate.

What is the SMILES notation for benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate?

The canonical SMILES for benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate is CC(C)C[C@H]1[C@H](O[C@@H](CCBr)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate?

The InChIKey is PHKSJPQOOJDLNG-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H38BrNO4Si/c1-17(2)15-19-21(22(27)26(19)31(6,7)24(3,4)5)30-20(13-14-25)23(28)29-16-18-11-9-8-10-12-18/h8-12,17,19-21H,13-16H2,1-7H3/t19-,20-,21-/m0/s1.

What are the key properties of benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate?

benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate has a molecular weight of 512.56 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate is sourced from PubChem (CID 15392000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).