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

C19H24ClNO4 — CID 54494149

IUPACtert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)N1COC(CCl)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H24ClNO4/c1-18(2,3)25-17(23)19(4,5)21-12-24-14(11-20)15(16(21)22)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3
InChIKeyXXWHZWXUEDRSLS-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.57
Rot. Bonds4

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

tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 54494149) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID54494149
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Nametert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)N1COC(CCl)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H24ClNO4/c1-18(2,3)25-17(23)19(4,5)21-12-24-14(11-20)15(16(21)22)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3
InChIKeyXXWHZWXUEDRSLS-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 54494149) is tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)N1COC(CCl)=C(c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is XXWHZWXUEDRSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-18(2,3)25-17(23)19(4,5)21-12-24-14(11-20)15(16(21)22)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 365.86 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(chloromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 54494149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).