2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

C29H37ClN2O7 — CID 67072850

About 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 67072850) has the molecular formula C29H37ClN2O7 and a molecular weight of 561.08 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

• Compound Name: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
• PubChem CID: 67072850
• Molecular Formula: C29H37ClN2O7
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
• SMILES: COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC.Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O
• InChI: InChI=1S/C15H21NO4.C14H16ClNO3/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h6-8,12H,9H2,1-5H3;3-5,11H,6-8H2,1-2H3/t12-;/m1./s1
• InChIKey: BFEWXBXHCOGMFC-UTONKHPSSA-N
• XLogP: 4.04
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?

The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (CID 67072850) is 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?

The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC.Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O.

What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?

The InChIKey is BFEWXBXHCOGMFC-UTONKHPSSA-N. The full InChI is InChI=1S/C15H21NO4.C14H16ClNO3/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h6-8,12H,9H2,1-5H3;3-5,11H,6-8H2,1-2H3/t12-;/m1./s1.

What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?

2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 561.08 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 67072850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).