[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C21H21NO5 — CID 2587755

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2587755) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
• PubChem CID: 2587755
• Molecular Formula: C21H21NO5
• Molecular Weight: 367.40 g/mol
• Exact Mass: 367.14
• IUPAC Name: [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
• SMILES: Cc1ccc(C)c(NC(=O)[C@H](OC(=O)C2=COCCO2)c2ccccc2)c1
• InChI: InChI=1S/C21H21NO5/c1-14-8-9-15(2)17(12-14)22-20(23)19(16-6-4-3-5-7-16)27-21(24)18-13-25-10-11-26-18/h3-9,12-13,19H,10-11H2,1-2H3,(H,22,23)/t19-/m1/s1
• InChIKey: UXNVHUBSTIWOPQ-LJQANCHMSA-N
• XLogP: 3.41
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.40
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2587755) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)C2=COCCO2)c2ccccc2)c1.

What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

The InChIKey is UXNVHUBSTIWOPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-8-9-15(2)17(12-14)22-20(23)19(16-6-4-3-5-7-16)27-21(24)18-13-25-10-11-26-18/h3-9,12-13,19H,10-11H2,1-2H3,(H,22,23)/t19-/m1/s1.

What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2587755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).