benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate

C34H39NO4Si — CID 159958128

About benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate

benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate (PubChem CID 159958128) has the molecular formula C34H39NO4Si and a molecular weight of 553.78 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
• PubChem CID: 159958128
• Molecular Formula: C34H39NO4Si
• Molecular Weight: 553.78 g/mol
• Exact Mass: 553.26
• IUPAC Name: benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
• SMILES: Cc1ccc([C@@H](NC(=O)OCc2ccccc2)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C34H39NO4Si/c1-26-20-22-28(23-21-26)32(35-33(37)38-24-27-14-8-5-9-15-27)31(36)25-39-40(34(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-32,36H,24-25H2,1-4H3,(H,35,37)/t31-,32-/m1/s1
• InChIKey: LHPJKCUFBVPKEE-ROJLCIKYSA-N
• XLogP: 5.90
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate?

The IUPAC name of benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate (CID 159958128) is benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate?

The canonical SMILES for benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate is Cc1ccc([C@@H](NC(=O)OCc2ccccc2)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate?

The InChIKey is LHPJKCUFBVPKEE-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H39NO4Si/c1-26-20-22-28(23-21-26)32(35-33(37)38-24-27-14-8-5-9-15-27)31(36)25-39-40(34(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-32,36H,24-25H2,1-4H3,(H,35,37)/t31-,32-/m1/s1.

What are the key properties of benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate?

benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate has a molecular weight of 553.78 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate is sourced from PubChem (CID 159958128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).