(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid

C14H16BrNO4 — CID 122038260

About (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038260) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 122038260
• Molecular Formula: C14H16BrNO4
• Molecular Weight: 342.19 g/mol
• Exact Mass: 341.03
• IUPAC Name: (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN1Cc1cc(Br)c2c(c1)OCCO2
• InChI: InChI=1S/C14H16BrNO4/c15-10-6-9(7-12-13(10)20-5-4-19-12)8-16-3-1-2-11(16)14(17)18/h6-7,11H,1-5,8H2,(H,17,18)/t11-/m1/s1
• InChIKey: JKULYNUEMGORES-LLVKDONJSA-N
• XLogP: 2.27
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.19
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid (CID 122038260) is (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1Cc1cc(Br)c2c(c1)OCCO2.

What is the InChIKey of (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JKULYNUEMGORES-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-10-6-9(7-12-13(10)20-5-4-19-12)8-16-3-1-2-11(16)14(17)18/h6-7,11H,1-5,8H2,(H,17,18)/t11-/m1/s1.

What are the key properties of (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).