1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate

C33H47NO6Si — CID 67575282

About 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate

1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate (PubChem CID 67575282) has the molecular formula C33H47NO6Si and a molecular weight of 581.83 g/mol. Its IUPAC name is 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
• PubChem CID: 67575282
• Molecular Formula: C33H47NO6Si
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.32
• IUPAC Name: 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
• SMILES: CC(C)(COCOCC[Si](C)(C)C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H47NO6Si/c1-33(2,24-39-25-38-22-23-41(3,4)5)30(35)31(36)34-21-13-12-18-28(34)32(37)40-29(27-16-10-7-11-17-27)20-19-26-14-8-6-9-15-26/h6-11,14-17,28-29H,12-13,18-25H2,1-5H3/t28-,29?/m0/s1
• InChIKey: QNIRKWGNBRFFMX-XLTVJXRZSA-N
• XLogP: 6.21
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate?

The IUPAC name of 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate (CID 67575282) is 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate is CC(C)(COCOCC[Si](C)(C)C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccccc1)c1ccccc1.

What is the InChIKey of 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate?

The InChIKey is QNIRKWGNBRFFMX-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H47NO6Si/c1-33(2,24-39-25-38-22-23-41(3,4)5)30(35)31(36)34-21-13-12-18-28(34)32(37)40-29(27-16-10-7-11-17-27)20-19-26-14-8-6-9-15-26/h6-11,14-17,28-29H,12-13,18-25H2,1-5H3/t28-,29?/m0/s1.

What are the key properties of 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate?

1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate has a molecular weight of 581.83 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 67575282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).