1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone

C21H22N2O6 — CID 31885436

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone (PubChem CID 31885436) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
• PubChem CID: 31885436
• Molecular Formula: C21H22N2O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.15
• IUPAC Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
• SMILES: Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C21H22N2O6/c1-14-4-6-17(23(25)26)19(11-14)29-13-21(24)22-8-2-3-16(22)15-5-7-18-20(12-15)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10,13H2,1H3/t16-/m0/s1
• InChIKey: HLLFPSOIMKMSJY-INIZCTEOSA-N
• XLogP: 3.42
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?

The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone (CID 31885436) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone.

What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?

The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone is Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1.

What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?

The InChIKey is HLLFPSOIMKMSJY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14-4-6-17(23(25)26)19(11-14)29-13-21(24)22-8-2-3-16(22)15-5-7-18-20(12-15)28-10-9-27-18/h4-7,11-12,16H,2-3,8-10,13H2,1H3/t16-/m0/s1.

What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone has a molecular weight of 398.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 31885436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).