(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C12H15BrClNO3 — CID 171187952

IUPAC(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(O)ccc1Br.Cl
InChIInChI=1S/C12H14BrNO3.ClH/c1-12(2)6-17-11(16)14-10(12)8-5-7(15)3-4-9(8)13;/h3-5,10,15H,6H2,1-2H3,(H,14,16);1H/t10-;/m1./s1
InChIKeyAFMKITXLCONCSS-HNCPQSOCSA-N
MW336.61 g/mol
LogP3.38
Rot. Bonds1

About (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187952) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187952
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(O)ccc1Br.Cl
InChIInChI=1S/C12H14BrNO3.ClH/c1-12(2)6-17-11(16)14-10(12)8-5-7(15)3-4-9(8)13;/h3-5,10,15H,6H2,1-2H3,(H,14,16);1H/t10-;/m1./s1
InChIKeyAFMKITXLCONCSS-HNCPQSOCSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187952) is (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1cc(O)ccc1Br.Cl.
What is the InChIKey of (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is AFMKITXLCONCSS-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/c1-12(2)6-17-11(16)14-10(12)8-5-7(15)3-4-9(8)13;/h3-5,10,15H,6H2,1-2H3,(H,14,16);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).