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

C14H20ClNO4 — CID 171188872

IUPAC(4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1cccc([C@H]2NC(=O)OCC2(C)C)c1O.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-4-18-10-7-5-6-9(11(10)16)12-14(2,3)8-19-13(17)15-12;/h5-7,12,16H,4,8H2,1-3H3,(H,15,17);1H/t12-;/m1./s1
InChIKeyVFKSFEAKVOTFCN-UTONKHPSSA-N
MW301.77 g/mol
LogP3.02
Rot. Bonds3

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

(4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188872) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188872
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name(4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1cccc([C@H]2NC(=O)OCC2(C)C)c1O.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-4-18-10-7-5-6-9(11(10)16)12-14(2,3)8-19-13(17)15-12;/h5-7,12,16H,4,8H2,1-3H3,(H,15,17);1H/t12-;/m1./s1
InChIKeyVFKSFEAKVOTFCN-UTONKHPSSA-N
XLogP3.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187476
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4R)-4-(3-fluoro-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186147
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4R)-4-(2-ethoxynaphthalen-1-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187289
(4S)-4-(2-ethoxynaphthalen-1-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188717
(4S)-4-(3-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187854
(4R)-4-[2-(difluoromethoxy)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187151
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188872) is (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CCOc1cccc([C@H]2NC(=O)OCC2(C)C)c1O.Cl.
What is the InChIKey of (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is VFKSFEAKVOTFCN-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-4-18-10-7-5-6-9(11(10)16)12-14(2,3)8-19-13(17)15-12;/h5-7,12,16H,4,8H2,1-3H3,(H,15,17);1H/t12-;/m1./s1.
What are the key properties of (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).