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

C13H17Cl2NO2 — CID 171187188

IUPAC(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc([C@@H]2NC(=O)OCC2(C)C)ccc1Cl.Cl
InChIInChI=1S/C13H16ClNO2.ClH/c1-8-6-9(4-5-10(8)14)11-13(2,3)7-17-12(16)15-11;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyQPWVTXISILCAJH-MERQFXBCSA-N
MW290.19 g/mol
LogP3.88
Rot. Bonds1

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

(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187188) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187188
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc([C@@H]2NC(=O)OCC2(C)C)ccc1Cl.Cl
InChIInChI=1S/C13H16ClNO2.ClH/c1-8-6-9(4-5-10(8)14)11-13(2,3)7-17-12(16)15-11;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyQPWVTXISILCAJH-MERQFXBCSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(3,4-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186417
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188546
(4R)-4-(3-methoxy-4-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188110
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4R)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187418
(4R)-5,5-dimethyl-4-naphthalen-2-yl-1,3-oxazinan-2-one;hydrochloride
CID 171187804
(4R)-4-(4-methoxy-3,5-dimethylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188579
(4R)-4-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186576
(4S)-4-(2,6-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187548
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186127
(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187188) is (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is Cc1cc([C@@H]2NC(=O)OCC2(C)C)ccc1Cl.Cl.
What is the InChIKey of (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is QPWVTXISILCAJH-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/c1-8-6-9(4-5-10(8)14)11-13(2,3)7-17-12(16)15-11;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 290.19 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).