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

C12H16ClNO3 — CID 171186127

IUPAC(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@H]1c1cccc(O)c1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-12(2)7-16-11(15)13-10(12)8-4-3-5-9(14)6-8;/h3-6,10,14H,7H2,1-2H3,(H,13,15);1H/t10-;/m0./s1
InChIKeySVVCSCXZRZLRTP-PPHPATTJSA-N
MW257.72 g/mol
LogP2.62
Rot. Bonds1

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

(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186127) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186127
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@H]1c1cccc(O)c1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-12(2)7-16-11(15)13-10(12)8-4-3-5-9(14)6-8;/h3-6,10,14H,7H2,1-2H3,(H,13,15);1H/t10-;/m0./s1
InChIKeySVVCSCXZRZLRTP-PPHPATTJSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171186127) is (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@H]1c1cccc(O)c1.Cl.
What is the InChIKey of (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is SVVCSCXZRZLRTP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-12(2)7-16-11(15)13-10(12)8-4-3-5-9(14)6-8;/h3-6,10,14H,7H2,1-2H3,(H,13,15);1H/t10-;/m0./s1.
What are the key properties of (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).