5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

C17H17N3O4 — CID 122047555

About 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122047555) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 122047555
• Molecular Formula: C17H17N3O4
• Molecular Weight: 327.34 g/mol
• Exact Mass: 327.12
• IUPAC Name: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
• SMILES: O=C(O)c1cnc(N2CCCC2c2ccc3c(c2)OCCO3)cn1
• InChI: InChI=1S/C17H17N3O4/c21-17(22)12-9-19-16(10-18-12)20-5-1-2-13(20)11-3-4-14-15(8-11)24-7-6-23-14/h3-4,8-10,13H,1-2,5-7H2,(H,21,22)
• InChIKey: QFPRBRJVNOAAAE-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.34
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid (CID 122047555) is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCCC2c2ccc3c(c2)OCCO3)cn1.

What is the InChIKey of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is QFPRBRJVNOAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(22)12-9-19-16(10-18-12)20-5-1-2-13(20)11-3-4-14-15(8-11)24-7-6-23-14/h3-4,8-10,13H,1-2,5-7H2,(H,21,22).

What are the key properties of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122047555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).