2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole

C14H14N2O4 — CID 129489389

About 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole (PubChem CID 129489389) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole
• PubChem CID: 129489389
• Molecular Formula: C14H14N2O4
• Molecular Weight: 274.28 g/mol
• Exact Mass: 274.10
• IUPAC Name: 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole
• SMILES: c1ccc2c(c1)OC[C@H](c1nnc([C@H]3CCOC3)o1)O2
• InChI: InChI=1S/C14H14N2O4/c1-2-4-11-10(3-1)18-8-12(19-11)14-16-15-13(20-14)9-5-6-17-7-9/h1-4,9,12H,5-8H2/t9-,12+/m0/s1
• InChIKey: NKJVDEWMADQULB-JOYOIKCWSA-N
• XLogP: 2.09
• TPSA: 66.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.28
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole (CID 129489389) is 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole is c1ccc2c(c1)OC[C@H](c1nnc([C@H]3CCOC3)o1)O2.

What is the InChIKey of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole?

The InChIKey is NKJVDEWMADQULB-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-4-11-10(3-1)18-8-12(19-11)14-16-15-13(20-14)9-5-6-17-7-9/h1-4,9,12H,5-8H2/t9-,12+/m0/s1.

What are the key properties of 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole?

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole has a molecular weight of 274.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 129489389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).