[3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate

C21H38N2O8Si2 — CID 54039450

About [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate

[3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate (PubChem CID 54039450) has the molecular formula C21H38N2O8Si2 and a molecular weight of 502.71 g/mol. Its IUPAC name is [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate.

Molecular Properties

• Compound Name: [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate
• PubChem CID: 54039450
• Molecular Formula: C21H38N2O8Si2
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.22
• IUPAC Name: [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate
• SMILES: CO[Si](C)(OC)C(CCOC(N)=O)c1ccc(C)c(C(CCOC(N)=O)[Si](C)(OC)OC)c1
• InChI: InChI=1S/C21H38N2O8Si2/c1-15-8-9-16(18(10-12-30-20(22)24)32(6,26-2)27-3)14-17(15)19(11-13-31-21(23)25)33(7,28-4)29-5/h8-9,14,18-19H,10-13H2,1-7H3,(H2,22,24)(H2,23,25)
• InChIKey: LLHPQMJWZNTPDL-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 141.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate?

The IUPAC name of [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate (CID 54039450) is [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate.

What is the SMILES notation for [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate?

The canonical SMILES for [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate is CO[Si](C)(OC)C(CCOC(N)=O)c1ccc(C)c(C(CCOC(N)=O)[Si](C)(OC)OC)c1.

What is the InChIKey of [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate?

The InChIKey is LLHPQMJWZNTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O8Si2/c1-15-8-9-16(18(10-12-30-20(22)24)32(6,26-2)27-3)14-17(15)19(11-13-31-21(23)25)33(7,28-4)29-5/h8-9,14,18-19H,10-13H2,1-7H3,(H2,22,24)(H2,23,25).

What are the key properties of [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate?

[3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate has a molecular weight of 502.71 g/mol, XLogP of 2.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-carbamoyloxy-1-[dimethoxy(methyl)silyl]propyl]-4-methylphenyl]-3-[dimethoxy(methyl)silyl]propyl] carbamate is sourced from PubChem (CID 54039450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).