(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one

C13H13F2NO4 — CID 171187463

IUPAC(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO4/c1-12(2)6-18-11(17)16-10(12)7-3-4-8-9(5-7)20-13(14,15)19-8/h3-5,10H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWLAMUAJSAHQZFA-JTQLQIEISA-N
MW285.25 g/mol
LogP2.82
Rot. Bonds1

About (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187463) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187463
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO4/c1-12(2)6-18-11(17)16-10(12)7-3-4-8-9(5-7)20-13(14,15)19-8/h3-5,10H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWLAMUAJSAHQZFA-JTQLQIEISA-N
XLogP2.82
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one with MolForge

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Related Compounds

(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4R)-5,5-dimethyl-4-naphthalen-2-yl-1,3-oxazinan-2-one;hydrochloride
CID 171187804
(4S)-4-(3,4-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186417
(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865
(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188328
(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187418
(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187188
(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
(4R)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(4S)-5,5-dimethyl-4-(4-phenylphenyl)-1,3-oxazinan-2-one
CID 171186947
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186127

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187463) is (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is WLAMUAJSAHQZFA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-12(2)6-18-11(17)16-10(12)7-3-4-8-9(5-7)20-13(14,15)19-8/h3-5,10H,6H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 285.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).