(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C13H16FNO3 — CID 171188507

IUPAC(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCOc1ccc(F)c([C@H]2NC(=O)OCC2(C)C)c1
InChIInChI=1S/C13H16FNO3/c1-13(2)7-18-12(16)15-11(13)9-6-8(17-3)4-5-10(9)14/h4-6,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyRDQWOYQWDAYWSI-LLVKDONJSA-N
MW253.27 g/mol
LogP2.64
Rot. Bonds2

About (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171188507) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171188507
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCOc1ccc(F)c([C@H]2NC(=O)OCC2(C)C)c1
InChIInChI=1S/C13H16FNO3/c1-13(2)7-18-12(16)15-11(13)9-6-8(17-3)4-5-10(9)14/h4-6,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyRDQWOYQWDAYWSI-LLVKDONJSA-N
XLogP2.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269
(4S)-4-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187783
(4R)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186427
(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187768
(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188714
(4S)-4-(3-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187854
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171186285
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186213
(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171187443

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171188507) is (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is COc1ccc(F)c([C@H]2NC(=O)OCC2(C)C)c1.
What is the InChIKey of (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is RDQWOYQWDAYWSI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2)7-18-12(16)15-11(13)9-6-8(17-3)4-5-10(9)14/h4-6,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 253.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171188507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).