tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate

C25H44N2O3Si — CID 169265665

About tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate (PubChem CID 169265665) has the molecular formula C25H44N2O3Si and a molecular weight of 448.72 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
• PubChem CID: 169265665
• Molecular Formula: C25H44N2O3Si
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.31
• IUPAC Name: tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
• SMILES: C[C@@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C25H44N2O3Si/c1-19(20-13-11-10-12-14-20)26-22-15-16-27(23(28)30-24(2,3)4)17-21(22)18-29-31(8,9)25(5,6)7/h10-14,19,21-22,26H,15-18H2,1-9H3/t19-,21-,22-/m1/s1
• InChIKey: QOQRLOITNHWDDS-CEMLEFRQSA-N
• XLogP: 5.98
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate (CID 169265665) is tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate is C[C@@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?

The InChIKey is QOQRLOITNHWDDS-CEMLEFRQSA-N. The full InChI is InChI=1S/C25H44N2O3Si/c1-19(20-13-11-10-12-14-20)26-22-15-16-27(23(28)30-24(2,3)4)17-21(22)18-29-31(8,9)25(5,6)7/h10-14,19,21-22,26H,15-18H2,1-9H3/t19-,21-,22-/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?

tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate has a molecular weight of 448.72 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 169265665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).