tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

C37H63NO5Si — CID 122387389

About tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 122387389) has the molecular formula C37H63NO5Si and a molecular weight of 630.00 g/mol. Its IUPAC name is tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
• PubChem CID: 122387389
• Molecular Formula: C37H63NO5Si
• Molecular Weight: 630.00 g/mol
• Exact Mass: 629.45
• IUPAC Name: tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
• SMILES: CCCCCC[C@@H](CC[C@@H]1C(=O)CCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H63NO5Si/c1-10-11-12-16-20-31(43-44(8,9)36(5,6)7)22-23-32-33(39)21-17-25-37(32)26-24-30(38(37)34(40)42-35(2,3)4)28-41-27-29-18-14-13-15-19-29/h13-15,18-19,30-32H,10-12,16-17,20-28H2,1-9H3/t30-,31-,32+,37-/m0/s1
• InChIKey: AOMZZNWWQKQAID-MHFPBVHJSA-N
• XLogP: 9.85
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.00
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (CID 122387389) is tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is CCCCCC[C@@H](CC[C@@H]1C(=O)CCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?

The InChIKey is AOMZZNWWQKQAID-MHFPBVHJSA-N. The full InChI is InChI=1S/C37H63NO5Si/c1-10-11-12-16-20-31(43-44(8,9)36(5,6)7)22-23-32-33(39)21-17-25-37(32)26-24-30(38(37)34(40)42-35(2,3)4)28-41-27-29-18-14-13-15-19-29/h13-15,18-19,30-32H,10-12,16-17,20-28H2,1-9H3/t30-,31-,32+,37-/m0/s1.

What are the key properties of tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?

tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 630.00 g/mol, XLogP of 9.85, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynonyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 122387389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).