(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C14H18BrNO4 — CID 171188765

IUPAC(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2NC(=O)OCC2(C)C)c(OC)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-14(2)7-20-13(17)16-12(14)8-5-11(19-4)9(15)6-10(8)18-3/h5-6,12H,7H2,1-4H3,(H,16,17)/t12-/m1/s1
InChIKeySNBOWZCIZUWPTI-GFCCVEGCSA-N
MW344.21 g/mol
LogP3.27
Rot. Bonds3

About (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171188765) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171188765
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2NC(=O)OCC2(C)C)c(OC)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-14(2)7-20-13(17)16-12(14)8-5-11(19-4)9(15)6-10(8)18-3/h5-6,12H,7H2,1-4H3,(H,16,17)/t12-/m1/s1
InChIKeySNBOWZCIZUWPTI-GFCCVEGCSA-N
XLogP3.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187429
(4S)-4-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186730
(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188714
(4S)-4-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187783
(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4R)-4-(4-hydroxy-2,6-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186447
(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187776
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4R)-4-(4-methoxynaphthalen-1-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188689
(4R)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186427

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171188765) is (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is COc1cc([C@H]2NC(=O)OCC2(C)C)c(OC)cc1Br.
What is the InChIKey of (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is SNBOWZCIZUWPTI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2)7-20-13(17)16-12(14)8-5-11(19-4)9(15)6-10(8)18-3/h5-6,12H,7H2,1-4H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171188765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).