(4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate

C38H40N2O8Si — CID 54222194

About (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate

(4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate (PubChem CID 54222194) has the molecular formula C38H40N2O8Si and a molecular weight of 680.83 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate
• PubChem CID: 54222194
• Molecular Formula: C38H40N2O8Si
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.26
• IUPAC Name: (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate
• SMILES: CC(=O)OC1C(=O)N(C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1c1ccccc1
• InChI: InChI=1S/C38H40N2O8Si/c1-27(41)48-35-34(29-14-8-5-9-15-29)39(36(35)42)33(37(43)46-26-28-20-22-30(23-21-28)40(44)45)24-25-47-49(38(2,3)4,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-23,33-35H,24-26H2,1-4H3
• InChIKey: QDJMBSINVVXGSM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 125.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate?

The IUPAC name of (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate (CID 54222194) is (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate is CC(=O)OC1C(=O)N(C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate?

The InChIKey is QDJMBSINVVXGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8Si/c1-27(41)48-35-34(29-14-8-5-9-15-29)39(36(35)42)33(37(43)46-26-28-20-22-30(23-21-28)40(44)45)24-25-47-49(38(2,3)4,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-23,33-35H,24-26H2,1-4H3.

What are the key properties of (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate?

(4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate has a molecular weight of 680.83 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate is sourced from PubChem (CID 54222194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).