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

C12H13F2NO4 — CID 171187777

IUPAC(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCCOc1cc([C@H]2NC(=O)OCC2(F)F)ccc1O
InChIInChI=1S/C12H13F2NO4/c1-2-18-9-5-7(3-4-8(9)16)10-12(13,14)6-19-11(17)15-10/h3-5,10,16H,2,6H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyKXTFQMDVVHGGIH-SNVBAGLBSA-N
MW273.24 g/mol
LogP2.21
Rot. Bonds3

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

(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187777) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187777
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCCOc1cc([C@H]2NC(=O)OCC2(F)F)ccc1O
InChIInChI=1S/C12H13F2NO4/c1-2-18-9-5-7(3-4-8(9)16)10-12(13,14)6-19-11(17)15-10/h3-5,10,16H,2,6H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyKXTFQMDVVHGGIH-SNVBAGLBSA-N
XLogP2.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188285
(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186832
(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187755
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186589
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 130067438
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187777) is (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is CCOc1cc([C@H]2NC(=O)OCC2(F)F)ccc1O.
What is the InChIKey of (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is KXTFQMDVVHGGIH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-2-18-9-5-7(3-4-8(9)16)10-12(13,14)6-19-11(17)15-10/h3-5,10,16H,2,6H2,1H3,(H,15,17)/t10-/m1/s1.
What are the key properties of (4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 273.24 g/mol, XLogP of 2.21, 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-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).