N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide

C21H28N2O5 — CID 146379821

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide (PubChem CID 146379821) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide
• PubChem CID: 146379821
• Molecular Formula: C21H28N2O5
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.20
• IUPAC Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)c1cc2c(cc1NC(=O)CC1CCN(C(=O)CC(C)(C)C)C1)OCO2
• InChI: InChI=1S/C21H28N2O5/c1-13(24)15-8-17-18(28-12-27-17)9-16(15)22-19(25)7-14-5-6-23(11-14)20(26)10-21(2,3)4/h8-9,14H,5-7,10-12H2,1-4H3,(H,22,25)
• InChIKey: MWBMQYONNAMZLF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide?

The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide (CID 146379821) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CC1CCN(C(=O)CC(C)(C)C)C1)OCO2.

What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide?

The InChIKey is MWBMQYONNAMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13(24)15-8-17-18(28-12-27-17)9-16(15)22-19(25)7-14-5-6-23(11-14)20(26)10-21(2,3)4/h8-9,14H,5-7,10-12H2,1-4H3,(H,22,25).

What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide?

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide has a molecular weight of 388.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146379821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).