methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate

C21H21NO6 — CID 167844275

About methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate

methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate (PubChem CID 167844275) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate
• PubChem CID: 167844275
• Molecular Formula: C21H21NO6
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.14
• IUPAC Name: methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate
• SMILES: COC(=O)C(NC(=O)C1COc2ccc(O)cc2O1)C1CCc2ccccc21
• InChI: InChI=1S/C21H21NO6/c1-26-21(25)19(15-8-6-12-4-2-3-5-14(12)15)22-20(24)18-11-27-16-9-7-13(23)10-17(16)28-18/h2-5,7,9-10,15,18-19,23H,6,8,11H2,1H3,(H,22,24)
• InChIKey: YIKMTOCQGCHEOR-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.40
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate?

The IUPAC name of methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate (CID 167844275) is methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate.

What is the SMILES notation for methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate?

The canonical SMILES for methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate is COC(=O)C(NC(=O)C1COc2ccc(O)cc2O1)C1CCc2ccccc21.

What is the InChIKey of methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate?

The InChIKey is YIKMTOCQGCHEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-21(25)19(15-8-6-12-4-2-3-5-14(12)15)22-20(24)18-11-27-16-9-7-13(23)10-17(16)28-18/h2-5,7,9-10,15,18-19,23H,6,8,11H2,1H3,(H,22,24).

What are the key properties of methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate?

methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate has a molecular weight of 383.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-[(6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetate is sourced from PubChem (CID 167844275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).