tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate

C31H44N2O6Si — CID 11713890

About tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate

tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate (PubChem CID 11713890) has the molecular formula C31H44N2O6Si and a molecular weight of 568.79 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate
• PubChem CID: 11713890
• Molecular Formula: C31H44N2O6Si
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.30
• IUPAC Name: tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H44N2O6Si/c1-29(2,3)37-27(35)32-24-21-33(28(36)38-30(4,5)6)26(34)20-25(24)39-40(31(7,8)9,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-25H,20-21H2,1-9H3,(H,32,35)/t24-,25+/m1/s1
• InChIKey: PHLNCTBNBJJQEL-RPBOFIJWSA-N
• XLogP: 4.99
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	4.99
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 (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate (CID 11713890) is tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate?

The InChIKey is PHLNCTBNBJJQEL-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H44N2O6Si/c1-29(2,3)37-27(35)32-24-21-33(28(36)38-30(4,5)6)26(34)20-25(24)39-40(31(7,8)9,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-25H,20-21H2,1-9H3,(H,32,35)/t24-,25+/m1/s1.

What are the key properties of tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate?

tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate has a molecular weight of 568.79 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 11713890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).