benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate

C26H45N3O5Si — CID 72582820

About benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate

benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate (PubChem CID 72582820) has the molecular formula C26H45N3O5Si and a molecular weight of 507.75 g/mol. Its IUPAC name is benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate
• PubChem CID: 72582820
• Molecular Formula: C26H45N3O5Si
• Molecular Weight: 507.75 g/mol
• Exact Mass: 507.31
• IUPAC Name: benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)CN1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C26H45N3O5Si/c1-25(2,3)34-23(30)27-22(20-33-35(7,8)26(4,5)6)18-28-14-16-29(17-15-28)24(31)32-19-21-12-10-9-11-13-21/h9-13,22H,14-20H2,1-8H3,(H,27,30)
• InChIKey: RTMQYZVVVQTYRJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate (CID 72582820) is benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)CN1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate?

The InChIKey is RTMQYZVVVQTYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O5Si/c1-25(2,3)34-23(30)27-22(20-33-35(7,8)26(4,5)6)18-28-14-16-29(17-15-28)24(31)32-19-21-12-10-9-11-13-21/h9-13,22H,14-20H2,1-8H3,(H,27,30).

What are the key properties of benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate?

benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate has a molecular weight of 507.75 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 72582820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).