[tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

C22H33NO5Si — CID 139804086

IUPAC[tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCOCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CO1
InChIInChI=1S/C22H33NO5Si/c1-21(2,3)29(7,8)28-20(25)22(4,5)23-15-27-17(14-26-6)18(19(23)24)16-12-10-9-11-13-16/h9-13H,14-15H2,1-8H3
InChIKeyVNQDKWBPOVNHRV-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.19
Rot. Bonds6

About [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

[tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 139804086) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID139804086
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name[tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCOCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CO1
InChIInChI=1S/C22H33NO5Si/c1-21(2,3)29(7,8)28-20(25)22(4,5)23-15-27-17(14-26-6)18(19(23)24)16-12-10-9-11-13-16/h9-13H,14-15H2,1-8H3
InChIKeyVNQDKWBPOVNHRV-UHFFFAOYSA-N
XLogP4.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 139804086) is [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is COCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)CO1.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is VNQDKWBPOVNHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-21(2,3)29(7,8)28-20(25)22(4,5)23-15-27-17(14-26-6)18(19(23)24)16-12-10-9-11-13-16/h9-13H,14-15H2,1-8H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
[tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 419.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-[6-(methoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 139804086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).