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

C₁₄H₂₀ClNO₄ — CID 171186213

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

(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186213) has the molecular formula C₁₄H₂₀ClNO₄ and a molecular weight of 301.77 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

• Compound Name: (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
• PubChem CID: 171186213
• Molecular Formula: C₁₄H₂₀ClNO₄
• Molecular Weight: 301.77 g/mol
• Exact Mass: 301.11
• IUPAC Name: (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
• SMILES: COc1cc(OC)cc([C@@H]2NC(=O)OCC2(C)C)c1.Cl
• InChI: InChI=1S/C14H19NO4.ClH/c1-14(2)8-19-13(16)15-12(14)9-5-10(17-3)7-11(6-9)18-4;/h5-7,12H,8H2,1-4H3,(H,15,16);1H/t12-;/m0./s1
• InChIKey: YBWYDEBUTFOSMA-YDALLXLXSA-N
• XLogP: 2.93
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.77
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?

The IUPAC name of (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171186213) is (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

What is the SMILES notation for (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?

The canonical SMILES for (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is COc1cc(OC)cc([C@@H]2NC(=O)OCC2(C)C)c1.Cl.

What is the InChIKey of (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?

The InChIKey is YBWYDEBUTFOSMA-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-14(2)8-19-13(16)15-12(14)9-5-10(17-3)7-11(6-9)18-4;/h5-7,12H,8H2,1-4H3,(H,15,16);1H/t12-;/m0./s1.

What are the key properties of (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?

(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171186213 — identifiers, structure, computed properties (public domain)

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