(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one

C11H11F2NO4 — CID 171187763

IUPAC(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccc([C@H]2NC(=O)OCC2(F)F)c(O)c1
InChIInChI=1S/C11H11F2NO4/c1-17-6-2-3-7(8(15)4-6)9-11(12,13)5-18-10(16)14-9/h2-4,9,15H,5H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyMYCZQJSAGPTKNO-SECBINFHSA-N
MW259.21 g/mol
LogP1.82
Rot. Bonds2

About (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one

(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one (PubChem CID 171187763) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
PubChem CID171187763
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccc([C@H]2NC(=O)OCC2(F)F)c(O)c1
InChIInChI=1S/C11H11F2NO4/c1-17-6-2-3-7(8(15)4-6)9-11(12,13)5-18-10(16)14-9/h2-4,9,15H,5H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyMYCZQJSAGPTKNO-SECBINFHSA-N
XLogP1.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one (CID 171187763) is (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one is COc1ccc([C@H]2NC(=O)OCC2(F)F)c(O)c1.
What is the InChIKey of (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is MYCZQJSAGPTKNO-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-17-6-2-3-7(8(15)4-6)9-11(12,13)5-18-10(16)14-9/h2-4,9,15H,5H2,1H3,(H,14,16)/t9-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 259.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171187763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).