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

C13H14ClF2NO4 — CID 171188328

IUPAC(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C13H13F2NO4.ClH/c1-12(2)6-18-11(17)16-10(12)7-4-3-5-8-9(7)20-13(14,15)19-8;/h3-5,10H,6H2,1-2H3,(H,16,17);1H/t10-;/m1./s1
InChIKeyBLDYGGJTVIOFAH-HNCPQSOCSA-N
MW321.71 g/mol
LogP3.24
Rot. Bonds1

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

(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188328) has the molecular formula C13H14ClF2NO4 and a molecular weight of 321.71 g/mol. Its IUPAC name is (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188328
Molecular FormulaC13H14ClF2NO4
Molecular Weight321.71 g/mol
Exact Mass321.06
IUPAC Name(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C13H13F2NO4.ClH/c1-12(2)6-18-11(17)16-10(12)7-4-3-5-8-9(7)20-13(14,15)19-8;/h3-5,10H,6H2,1-2H3,(H,16,17);1H/t10-;/m1./s1
InChIKeyBLDYGGJTVIOFAH-HNCPQSOCSA-N
XLogP3.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186851
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187463
(4R)-4-(3-fluoro-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186147
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4S)-4-(3-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187854
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188230
(4R)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186841
(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
CID 171188493
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188328) is (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1cccc2c1OC(F)(F)O2.Cl.
What is the InChIKey of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is BLDYGGJTVIOFAH-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H13F2NO4.ClH/c1-12(2)6-18-11(17)16-10(12)7-4-3-5-8-9(7)20-13(14,15)19-8;/h3-5,10H,6H2,1-2H3,(H,16,17);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 321.71 g/mol, XLogP of 3.24, 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-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).