tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C25H43NO5Si — CID 134925738

About tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 134925738) has the molecular formula C25H43NO5Si and a molecular weight of 465.71 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• PubChem CID: 134925738
• Molecular Formula: C25H43NO5Si
• Molecular Weight: 465.71 g/mol
• Exact Mass: 465.29
• IUPAC Name: tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC([C@H]1COC(C)(C)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H43NO5Si/c1-23(2,3)30-22(27)16-20(21-18-28-25(7,8)29-21)26(17-19-14-12-11-13-15-19)31-32(9,10)24(4,5)6/h11-15,20-21H,16-18H2,1-10H3/t20?,21-/m1/s1
• InChIKey: NKSFPAOKWUPLKU-BPGUCPLFSA-N
• XLogP: 5.68
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 134925738) is tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CC(C)(C)OC(=O)CC([C@H]1COC(C)(C)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The InChIKey is NKSFPAOKWUPLKU-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H43NO5Si/c1-23(2,3)30-22(27)16-20(21-18-28-25(7,8)29-21)26(17-19-14-12-11-13-15-19)31-32(9,10)24(4,5)6/h11-15,20-21H,16-18H2,1-10H3/t20?,21-/m1/s1.

What are the key properties of tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 465.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 134925738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).