[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate

C24H26N2O6 — CID 18169983

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate (PubChem CID 18169983) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
• PubChem CID: 18169983
• Molecular Formula: C24H26N2O6
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.18
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
• SMILES: CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26N2O6/c1-15-5-3-6-18(23(15)25-16(2)27)24(29)32-14-22(28)26-10-4-7-19(26)17-8-9-20-21(13-17)31-12-11-30-20/h3,5-6,8-9,13,19H,4,7,10-12,14H2,1-2H3,(H,25,27)
• InChIKey: GDJDUDBDLVCKSU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate (CID 18169983) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate is CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate?

The InChIKey is GDJDUDBDLVCKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-15-5-3-6-18(23(15)25-16(2)27)24(29)32-14-22(28)26-10-4-7-19(26)17-8-9-20-21(13-17)31-12-11-30-20/h3,5-6,8-9,13,19H,4,7,10-12,14H2,1-2H3,(H,25,27).

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate?

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate has a molecular weight of 438.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate is sourced from PubChem (CID 18169983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).