tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate

C33H48N2O6Si — CID 67116187

About tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 67116187) has the molecular formula C33H48N2O6Si and a molecular weight of 596.84 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
• PubChem CID: 67116187
• Molecular Formula: C33H48N2O6Si
• Molecular Weight: 596.84 g/mol
• Exact Mass: 596.33
• IUPAC Name: tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)CO[Si](C)(C)C(C)(C)C)c3)CC2)c1
• InChI: InChI=1S/C33H48N2O6Si/c1-32(2,3)41-31(38)34-21-24-11-9-12-26(19-24)25-15-17-35(18-16-25)30(37)27-13-10-14-29(20-27)39-22-28(36)23-40-42(7,8)33(4,5)6/h9-14,19-20,25H,15-18,21-23H2,1-8H3,(H,34,38)
• InChIKey: JMLJMTLPQMZDMX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.84
LogP ≤ 5	6.70
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 tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate (CID 67116187) is tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)CO[Si](C)(C)C(C)(C)C)c3)CC2)c1.

What is the InChIKey of tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate?

The InChIKey is JMLJMTLPQMZDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O6Si/c1-32(2,3)41-31(38)34-21-24-11-9-12-26(19-24)25-15-17-35(18-16-25)30(37)27-13-10-14-29(20-27)39-22-28(36)23-40-42(7,8)33(4,5)6/h9-14,19-20,25H,15-18,21-23H2,1-8H3,(H,34,38).

What are the key properties of tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 596.84 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 67116187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).