3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C31H49N4O3+ — CID 71107526

About 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 71107526) has the molecular formula C31H49N4O3+ and a molecular weight of 525.76 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 71107526
• Molecular Formula: C31H49N4O3+
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.38
• IUPAC Name: 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C)[C@@H]1CCc1ncc(C)o1
• InChI: InChI=1S/C31H49N4O3/c1-7-8-15-33(16-9-17-35(4,5)6)31(36)22-34-21-27(25-10-12-29-26(19-25)14-18-37-29)24(3)28(34)11-13-30-32-20-23(2)38-30/h10,12,19-20,24,27-28H,7-9,11,13-18,21-22H2,1-6H3/q+1/t24-,27+,28+/m1/s1
• InChIKey: YXHDVXSTXLRVSC-KGPYPHOUSA-N
• XLogP: 4.68
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 71107526) is 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C)[C@@H]1CCc1ncc(C)o1.

What is the InChIKey of 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The InChIKey is YXHDVXSTXLRVSC-KGPYPHOUSA-N. The full InChI is InChI=1S/C31H49N4O3/c1-7-8-15-33(16-9-17-35(4,5)6)31(36)22-34-21-27(25-10-12-29-26(19-25)14-18-37-29)24(3)28(34)11-13-30-32-20-23(2)38-30/h10,12,19-20,24,27-28H,7-9,11,13-18,21-22H2,1-6H3/q+1/t24-,27+,28+/m1/s1.

What are the key properties of 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 525.76 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 71107526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).