(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C13H17Cl2NO3 — CID 171188546

IUPAC(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@H]2NC(=O)OCC2(C)C)ccc1Cl.Cl
InChIInChI=1S/C13H16ClNO3.ClH/c1-13(2)7-18-12(16)15-11(13)8-4-5-9(14)10(6-8)17-3;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m1./s1
InChIKeyYMVRYBGSNVFDIV-RFVHGSKJSA-N
MW306.19 g/mol
LogP3.58
Rot. Bonds2

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

(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188546) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188546
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@H]2NC(=O)OCC2(C)C)ccc1Cl.Cl
InChIInChI=1S/C13H16ClNO3.ClH/c1-13(2)7-18-12(16)15-11(13)8-4-5-9(14)10(6-8)17-3;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m1./s1
InChIKeyYMVRYBGSNVFDIV-RFVHGSKJSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(3-methoxy-4-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188110
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4S)-4-(3,4-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186417
(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187188
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188808
(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
(4S)-4-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186730
(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187776
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188683
(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186213
(4R)-4-(4-chloro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185245
(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187418

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188546) is (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is COc1cc([C@H]2NC(=O)OCC2(C)C)ccc1Cl.Cl.
What is the InChIKey of (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is YMVRYBGSNVFDIV-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H16ClNO3.ClH/c1-13(2)7-18-12(16)15-11(13)8-4-5-9(14)10(6-8)17-3;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m1./s1.
What are the key properties of (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 306.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).