1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one

C21H24NO4+ — CID 6970571

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one (PubChem CID 6970571) has the molecular formula C21H24NO4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
• PubChem CID: 6970571
• Molecular Formula: C21H24NO4+
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.17
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
• SMILES: O=C(CC[NH+]1CC[C@](O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23NO4/c23-18(16-6-7-19-20(14-16)26-13-12-25-19)8-10-22-11-9-21(24,15-22)17-4-2-1-3-5-17/h1-7,14,24H,8-13,15H2/p+1/t21-/m1/s1
• InChIKey: XJVJPVLPZVERKG-OAQYLSRUSA-O
• XLogP: 1.21
• TPSA: 60.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one (CID 6970571) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one is O=C(CC[NH+]1CC[C@](O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?

The InChIKey is XJVJPVLPZVERKG-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H23NO4/c23-18(16-6-7-19-20(14-16)26-13-12-25-19)8-10-22-11-9-21(24,15-22)17-4-2-1-3-5-17/h1-7,14,24H,8-13,15H2/p+1/t21-/m1/s1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one has a molecular weight of 354.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 6970571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).