(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one

C12H13F2NO3 — CID 171188929

IUPAC(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1C
InChIInChI=1S/C12H13F2NO3/c1-7-5-8(3-4-9(7)17-2)10-12(13,14)6-18-11(16)15-10/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyYCIJNVBKNNZBOH-SNVBAGLBSA-N
MW257.24 g/mol
LogP2.42
Rot. Bonds2

About (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one

(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 171188929) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
PubChem CID171188929
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1C
InChIInChI=1S/C12H13F2NO3/c1-7-5-8(3-4-9(7)17-2)10-12(13,14)6-18-11(16)15-10/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyYCIJNVBKNNZBOH-SNVBAGLBSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
(4R)-4-(3-methoxy-4-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188110
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187469
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one (CID 171188929) is (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one is COc1ccc([C@H]2NC(=O)OCC2(F)F)cc1C.
What is the InChIKey of (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is YCIJNVBKNNZBOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7-5-8(3-4-9(7)17-2)10-12(13,14)6-18-11(16)15-10/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 257.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171188929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).