(4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate

C25H42N2O7Si2 — CID 132528209

About (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate

(4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate (PubChem CID 132528209) has the molecular formula C25H42N2O7Si2 and a molecular weight of 538.79 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate
• PubChem CID: 132528209
• Molecular Formula: C25H42N2O7Si2
• Molecular Weight: 538.79 g/mol
• Exact Mass: 538.25
• IUPAC Name: (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate
• SMILES: CC1C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(O[Si](C)(C)C(C)(C)C)CON1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H42N2O7Si2/c1-18-22(23(28)31-16-19-12-14-20(15-13-19)26(29)30)21(33-35(8,9)24(2,3)4)17-32-27(18)34-36(10,11)25(5,6)7/h12-15,18H,16-17H2,1-11H3
• InChIKey: OFQNJIQZUGADKU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 100.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.79
LogP ≤ 5	6.49
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 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate (CID 132528209) is (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate is CC1C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(O[Si](C)(C)C(C)(C)C)CON1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate?

The InChIKey is OFQNJIQZUGADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O7Si2/c1-18-22(23(28)31-16-19-12-14-20(15-13-19)26(29)30)21(33-35(8,9)24(2,3)4)17-32-27(18)34-36(10,11)25(5,6)7/h12-15,18H,16-17H2,1-11H3.

What are the key properties of (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate?

(4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate has a molecular weight of 538.79 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3,6-dihydrooxazine-4-carboxylate is sourced from PubChem (CID 132528209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).