2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide

C31H38N3O5+ — CID 71107652

About 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide

2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide (PubChem CID 71107652) has the molecular formula C31H38N3O5+ and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide
• PubChem CID: 71107652
• Molecular Formula: C31H38N3O5+
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C)[C@@H]1COc1ccccc1O)c1ccc[n+](C)c1
• InChI: InChI=1S/C31H37N3O5/c1-4-5-15-34(24-9-8-14-32(3)17-24)31(36)19-33-18-25(23-12-13-29-30(16-23)39-21-38-29)22(2)26(33)20-37-28-11-7-6-10-27(28)35/h6-14,16-17,22,25-26H,4-5,15,18-21H2,1-3H3/p+1/t22-,25+,26+/m1/s1
• InChIKey: ZJKXCLYXHJWAEA-RZFJZAQRSA-O
• XLogP: 4.26
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide?

The IUPAC name of 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide (CID 71107652) is 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide.

What is the SMILES notation for 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide?

The canonical SMILES for 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C)[C@@H]1COc1ccccc1O)c1ccc[n+](C)c1.

What is the InChIKey of 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide?

The InChIKey is ZJKXCLYXHJWAEA-RZFJZAQRSA-O. The full InChI is InChI=1S/C31H37N3O5/c1-4-5-15-34(24-9-8-14-32(3)17-24)31(36)19-33-18-25(23-12-13-29-30(16-23)39-21-38-29)22(2)26(33)20-37-28-11-7-6-10-27(28)35/h6-14,16-17,22,25-26H,4-5,15,18-21H2,1-3H3/p+1/t22-,25+,26+/m1/s1.

What are the key properties of 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide?

2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide has a molecular weight of 532.66 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenoxy)methyl]-3-methylpyrrolidin-1-yl]-N-butyl-N-(1-methylpyridin-1-ium-3-yl)acetamide is sourced from PubChem (CID 71107652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).