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

C28H41NO5Si — CID 134924753

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

methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 134924753) has the molecular formula C28H41NO5Si and a molecular weight of 499.72 g/mol. Its IUPAC name is methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• PubChem CID: 134924753
• Molecular Formula: C28H41NO5Si
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.28
• IUPAC Name: methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• SMILES: COC(=O)CC([C@H]1COC(C)(C)O1)N(O[Si](C)(C)C(C)(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H41NO5Si/c1-27(2,3)35(7,8)34-29(23(19-25(30)31-6)24-20-32-28(4,5)33-24)26(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24,26H,19-20H2,1-8H3/t23?,24-/m1/s1
• InChIKey: WCNNGRARVFVJHW-XMMISQBUSA-N
• XLogP: 6.10
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	6.10
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 methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The IUPAC name of methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 134924753) is methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

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

The canonical SMILES for methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)CC([C@H]1COC(C)(C)O1)N(O[Si](C)(C)C(C)(C)C)C(c1ccccc1)c1ccccc1.

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

The InChIKey is WCNNGRARVFVJHW-XMMISQBUSA-N. The full InChI is InChI=1S/C28H41NO5Si/c1-27(2,3)35(7,8)34-29(23(19-25(30)31-6)24-20-32-28(4,5)33-24)26(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24,26H,19-20H2,1-8H3/t23?,24-/m1/s1.

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

methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 499.72 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 134924753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).