2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C21H30N2O3 — CID 39996942

About 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 39996942) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
• PubChem CID: 39996942
• Molecular Formula: C21H30N2O3
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.23
• IUPAC Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
• SMILES: C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O3/c1-15-5-3-6-16(2)23(15)21(24)14-22-10-4-7-18(22)17-8-9-19-20(13-17)26-12-11-25-19/h8-9,13,15-16,18H,3-7,10-12,14H2,1-2H3/t15-,16-,18-/m1/s1
• InChIKey: XMJHDLFSUIGARM-JFIYKMOQSA-N
• XLogP: 3.38
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?

The IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 39996942) is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?

The canonical SMILES for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?

The InChIKey is XMJHDLFSUIGARM-JFIYKMOQSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-5-3-6-16(2)23(15)21(24)14-22-10-4-7-18(22)17-8-9-19-20(13-17)26-12-11-25-19/h8-9,13,15-16,18H,3-7,10-12,14H2,1-2H3/t15-,16-,18-/m1/s1.

What are the key properties of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 358.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 39996942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).