tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate

C28H48ClNO4Si — CID 72529700

About tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate

tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate (PubChem CID 72529700) has the molecular formula C28H48ClNO4Si and a molecular weight of 526.23 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
• PubChem CID: 72529700
• Molecular Formula: C28H48ClNO4Si
• Molecular Weight: 526.23 g/mol
• Exact Mass: 525.30
• IUPAC Name: tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
• SMILES: CCCC(OCCO[Si](C)(C)C(C)(C)C)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H48ClNO4Si/c1-10-16-28(22-13-11-15-24(29)20-22,32-18-19-33-35(8,9)27(5,6)7)23-14-12-17-30(21-23)25(31)34-26(2,3)4/h11,13,15,20,23H,10,12,14,16-19,21H2,1-9H3
• InChIKey: INLNQTPMNPWUJS-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.23
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate (CID 72529700) is tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate is CCCC(OCCO[Si](C)(C)C(C)(C)C)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate?

The InChIKey is INLNQTPMNPWUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48ClNO4Si/c1-10-16-28(22-13-11-15-24(29)20-22,32-18-19-33-35(8,9)27(5,6)7)23-14-12-17-30(21-23)25(31)34-26(2,3)4/h11,13,15,20,23H,10,12,14,16-19,21H2,1-9H3.

What are the key properties of tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate?

tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate has a molecular weight of 526.23 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 72529700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).