(4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C17H18ClNO4 — CID 171185405

IUPAC(4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2O)CCO1
InChIInChI=1S/C17H17NO4.ClH/c19-16-10-13(22-11-12-4-2-1-3-5-12)6-7-14(16)15-8-9-21-17(20)18-15;/h1-7,10,15,19H,8-9,11H2,(H,18,20);1H/t15-;/m1./s1
InChIKeyHTJYHSSFQZNIMH-XFULWGLBSA-N
MW335.79 g/mol
LogP3.56
Rot. Bonds4

About (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

(4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185405) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185405
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name(4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2O)CCO1
InChIInChI=1S/C17H17NO4.ClH/c19-16-10-13(22-11-12-4-2-1-3-5-12)6-7-14(16)15-8-9-21-17(20)18-15;/h1-7,10,15,19H,8-9,11H2,(H,18,20);1H/t15-;/m1./s1
InChIKeyHTJYHSSFQZNIMH-XFULWGLBSA-N
XLogP3.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.56
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-(2-phenylmethoxyphenyl)-1,3-oxazinan-2-one
CID 171185374
(4S)-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185519
5-phenylmethoxy-2-[(2R)-pyrrolidin-2-yl]phenol
CID 171196134
5-phenylmethoxy-2-[(2S)-pyrrolidin-2-yl]phenol
CID 171196544
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
(4S)-4-(3-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185449
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
(4R)-4-(2-fluoro-4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 131255263
(4R)-4-(3-bromo-2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184969
4-amino-6-phenylmethoxy-3,4-dihydro-2H-chromen-8-ol
CID 130044406
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
2-(6-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 11948118

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185405) is (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2O)CCO1.
What is the InChIKey of (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is HTJYHSSFQZNIMH-XFULWGLBSA-N. The full InChI is InChI=1S/C17H17NO4.ClH/c19-16-10-13(22-11-12-4-2-1-3-5-12)6-7-14(16)15-8-9-21-17(20)18-15;/h1-7,10,15,19H,8-9,11H2,(H,18,20);1H/t15-;/m1./s1.
What are the key properties of (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 335.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-hydroxy-4-phenylmethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).