(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C13H16ClNO3 — CID 171187385

IUPAC(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCc1cc(Cl)cc([C@@H]2NC(=O)OCC2(C)C)c1O
InChIInChI=1S/C13H16ClNO3/c1-7-4-8(14)5-9(10(7)16)11-13(2,3)6-18-12(17)15-11/h4-5,11,16H,6H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyIBKCMQBSIRDIBC-NSHDSACASA-N
MW269.73 g/mol
LogP3.16
Rot. Bonds1

About (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187385) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187385
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCc1cc(Cl)cc([C@@H]2NC(=O)OCC2(C)C)c1O
InChIInChI=1S/C13H16ClNO3/c1-7-4-8(14)5-9(10(7)16)11-13(2,3)6-18-12(17)15-11/h4-5,11,16H,6H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyIBKCMQBSIRDIBC-NSHDSACASA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188572
(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187985
(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171185976
(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186433
(4R)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187087
(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
CID 171188493
(4S)-4-(2,4-dimethylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187242
(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188592
(4R)-4-(2-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186570
(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188823
(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187188
(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187429

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187385) is (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is Cc1cc(Cl)cc([C@@H]2NC(=O)OCC2(C)C)c1O.
What is the InChIKey of (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is IBKCMQBSIRDIBC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-7-4-8(14)5-9(10(7)16)11-13(2,3)6-18-12(17)15-11/h4-5,11,16H,6H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 269.73 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).