(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

C12H14ClF2NO4 — CID 171188868

IUPAC(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1cccc([C@H]2NC(=O)OCC2(F)F)c1O.Cl
InChIInChI=1S/C12H13F2NO4.ClH/c1-2-18-8-5-3-4-7(9(8)16)10-12(13,14)6-19-11(17)15-10;/h3-5,10,16H,2,6H2,1H3,(H,15,17);1H/t10-;/m1./s1
InChIKeyVFHHMYWFYYRDPC-HNCPQSOCSA-N
MW309.70 g/mol
LogP2.63
Rot. Bonds3

About (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188868) has the molecular formula C12H14ClF2NO4 and a molecular weight of 309.70 g/mol. Its IUPAC name is (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188868
Molecular FormulaC12H14ClF2NO4
Molecular Weight309.70 g/mol
Exact Mass309.06
IUPAC Name(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1cccc([C@H]2NC(=O)OCC2(F)F)c1O.Cl
InChIInChI=1S/C12H13F2NO4.ClH/c1-2-18-8-5-3-4-7(9(8)16)10-12(13,14)6-19-11(17)15-10;/h3-5,10,16H,2,6H2,1H3,(H,15,17);1H/t10-;/m1./s1
InChIKeyVFHHMYWFYYRDPC-HNCPQSOCSA-N
XLogP2.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 52.63
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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Related Compounds

(4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188872
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187476
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777
(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171187611
(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186832
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186274
(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188285
(4R)-5,5-difluoro-4-(2-phenylmethoxyphenyl)-1,3-oxazinan-2-one
CID 171188735
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187755
(4R)-4-[2-(difluoromethoxy)phenyl]-5,5-difluoro-1,3-oxazinan-2-one
CID 171188521

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171188868) is (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is CCOc1cccc([C@H]2NC(=O)OCC2(F)F)c1O.Cl.
What is the InChIKey of (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is VFHHMYWFYYRDPC-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H13F2NO4.ClH/c1-2-18-8-5-3-4-7(9(8)16)10-12(13,14)6-19-11(17)15-10;/h3-5,10,16H,2,6H2,1H3,(H,15,17);1H/t10-;/m1./s1.
What are the key properties of (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 309.70 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).