[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C21H20N2O8 — CID 4652664

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 4652664) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

• Compound Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
• PubChem CID: 4652664
• Molecular Formula: C21H20N2O8
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.12
• IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
• SMILES: CC(OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N2O8/c1-12(20(25)23-14-3-5-15-18(9-14)28-7-6-27-15)31-19(24)10-22-21(26)13-2-4-16-17(8-13)30-11-29-16/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: RUPYMWVDZAPVJJ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?

The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 4652664) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?

The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is CC(OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?

The InChIKey is RUPYMWVDZAPVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-12(20(25)23-14-3-5-15-18(9-14)28-7-6-27-15)31-19(24)10-22-21(26)13-2-4-16-17(8-13)30-11-29-16/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,26)(H,23,25).

What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 428.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 4652664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).