[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate

C30H38INO3Si — CID 175168341

About [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate

[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate (PubChem CID 175168341) has the molecular formula C30H38INO3Si and a molecular weight of 615.63 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate
• PubChem CID: 175168341
• Molecular Formula: C30H38INO3Si
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.17
• IUPAC Name: [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cc1cccc(I)c1
• InChI: InChI=1S/C30H38INO3Si/c1-29(2,3)32-28(33)35-25(21-23-14-13-15-24(31)20-23)22-34-36(30(4,5)6,26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,25H,21-22H2,1-6H3,(H,32,33)/t25-/m0/s1
• InChIKey: FXYBGGJXLRSBFT-VWLOTQADSA-N
• XLogP: 6.30
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate?

The IUPAC name of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate (CID 175168341) is [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cc1cccc(I)c1.

What is the InChIKey of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate?

The InChIKey is FXYBGGJXLRSBFT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38INO3Si/c1-29(2,3)32-28(33)35-25(21-23-14-13-15-24(31)20-23)22-34-36(30(4,5)6,26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,25H,21-22H2,1-6H3,(H,32,33)/t25-/m0/s1.

What are the key properties of [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate?

[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate has a molecular weight of 615.63 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-iodophenyl)propan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175168341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).