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

C31H47NO5Si — CID 134925042

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

tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 134925042) has the molecular formula C31H47NO5Si and a molecular weight of 541.81 g/mol. Its IUPAC name is tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
• PubChem CID: 134925042
• Molecular Formula: C31H47NO5Si
• Molecular Weight: 541.81 g/mol
• Exact Mass: 541.32
• IUPAC Name: tert-butyl 3-[benzhydryl-[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(O[Si](C)(C)C(C)(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H47NO5Si/c1-29(2,3)36-27(33)21-25(26-22-34-31(7,8)35-26)32(37-38(9,10)30(4,5)6)28(23-17-13-11-14-18-23)24-19-15-12-16-20-24/h11-20,25-26,28H,21-22H2,1-10H3/t25?,26-/m1/s1
• InChIKey: DGWCDIFSHAIMIA-FXDYGKIASA-N
• XLogP: 7.27
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.81
LogP ≤ 5	7.27
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-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 134925042) is tert-butyl 3-[benzhydryl-[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-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[benzhydryl-[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(O[Si](C)(C)C(C)(C)C)C(c1ccccc1)c1ccccc1.

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

The InChIKey is DGWCDIFSHAIMIA-FXDYGKIASA-N. The full InChI is InChI=1S/C31H47NO5Si/c1-29(2,3)36-27(33)21-25(26-22-34-31(7,8)35-26)32(37-38(9,10)30(4,5)6)28(23-17-13-11-14-18-23)24-19-15-12-16-20-24/h11-20,25-26,28H,21-22H2,1-10H3/t25?,26-/m1/s1.

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

tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 541.81 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 134925042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).