[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

C19H19NO7 — CID 7434396

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (PubChem CID 7434396) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
• PubChem CID: 7434396
• Molecular Formula: C19H19NO7
• Molecular Weight: 373.36 g/mol
• Exact Mass: 373.12
• IUPAC Name: [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
• SMILES: COc1ccc(O)c(C(=O)OCC(=O)NC[C@@H]2COc3ccccc3O2)c1
• InChI: InChI=1S/C19H19NO7/c1-24-12-6-7-15(21)14(8-12)19(23)26-11-18(22)20-9-13-10-25-16-4-2-3-5-17(16)27-13/h2-8,13,21H,9-11H2,1H3,(H,20,22)/t13-/m1/s1
• InChIKey: RZKVWMZHYHOMHE-CYBMUJFWSA-N
• XLogP: 1.51
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.36
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?

The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (CID 7434396) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.

What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?

The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCC(=O)NC[C@@H]2COc3ccccc3O2)c1.

What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?

The InChIKey is RZKVWMZHYHOMHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19NO7/c1-24-12-6-7-15(21)14(8-12)19(23)26-11-18(22)20-9-13-10-25-16-4-2-3-5-17(16)27-13/h2-8,13,21H,9-11H2,1H3,(H,20,22)/t13-/m1/s1.

What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 373.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 7434396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).