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

C13H17NO2 — CID 171188493

IUPAC(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccccc1[C@H]1NC(=O)OCC1(C)C
InChIInChI=1S/C13H17NO2/c1-9-6-4-5-7-10(9)11-13(2,3)8-16-12(15)14-11/h4-7,11H,8H2,1-3H3,(H,14,15)/t11-/m1/s1
InChIKeyRAQMQGLUHILPGD-LLVKDONJSA-N
MW219.28 g/mol
LogP2.80
Rot. Bonds1

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

(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 171188493) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
PubChem CID171188493
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccccc1[C@H]1NC(=O)OCC1(C)C
InChIInChI=1S/C13H17NO2/c1-9-6-4-5-7-10(9)11-13(2,3)8-16-12(15)14-11/h4-7,11H,8H2,1-3H3,(H,14,15)/t11-/m1/s1
InChIKeyRAQMQGLUHILPGD-LLVKDONJSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4S)-4-(2,4-dimethylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187242
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188230
(4R)-4-[2-(difluoromethoxy)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187151
(4R)-4-(2-tert-butylsulfanylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187362
(4R)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186841
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
(4R)-4-(3-fluoro-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186147
(4S)-5,5-dimethyl-4-(4-phenylphenyl)-1,3-oxazinan-2-one
CID 171186947

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one (CID 171188493) is (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one is Cc1ccccc1[C@H]1NC(=O)OCC1(C)C.
What is the InChIKey of (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is RAQMQGLUHILPGD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-6-4-5-7-10(9)11-13(2,3)8-16-12(15)14-11/h4-7,11H,8H2,1-3H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one?
(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171188493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).