2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid

C17H19NO5 — CID 167750835

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid (PubChem CID 167750835) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid
• PubChem CID: 167750835
• Molecular Formula: C17H19NO5
• Molecular Weight: 317.34 g/mol
• Exact Mass: 317.13
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid
• SMILES: Cc1occc1CN(CC(=O)O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19NO5/c1-12-14(4-5-21-12)10-18(11-17(19)20)9-13-2-3-15-16(8-13)23-7-6-22-15/h2-5,8H,6-7,9-11H2,1H3,(H,19,20)
• InChIKey: LHYADPOGEXOQBL-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.34
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid (CID 167750835) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid is Cc1occc1CN(CC(=O)O)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid?

The InChIKey is LHYADPOGEXOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-12-14(4-5-21-12)10-18(11-17(19)20)9-13-2-3-15-16(8-13)23-7-6-22-15/h2-5,8H,6-7,9-11H2,1H3,(H,19,20).

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid?

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid has a molecular weight of 317.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 167750835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).