1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid

C31H38N3O7+ — CID 90450292

About 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid

1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid (PubChem CID 90450292) has the molecular formula C31H38N3O7+ and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid
• PubChem CID: 90450292
• Molecular Formula: C31H38N3O7+
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.27
• IUPAC Name: 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid
• SMILES: CC(=O)OCC[N+]1(Cc2ccc(-c3noc(-c4ccc(CC(C)C)cc4)n3)cc2)CCC(C(=O)O)(C(=O)O)CC1C
• InChI: InChI=1S/C31H37N3O7/c1-20(2)17-23-5-11-26(12-6-23)28-32-27(33-41-28)25-9-7-24(8-10-25)19-34(15-16-40-22(4)35)14-13-31(29(36)37,30(38)39)18-21(34)3/h5-12,20-21H,13-19H2,1-4H3,(H-,36,37,38,39)/p+1
• InChIKey: UPQWMWMWAIIVGP-UHFFFAOYSA-O
• XLogP: 4.82
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid?

The IUPAC name of 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid (CID 90450292) is 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid.

What is the SMILES notation for 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid?

The canonical SMILES for 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid is CC(=O)OCC[N+]1(Cc2ccc(-c3noc(-c4ccc(CC(C)C)cc4)n3)cc2)CCC(C(=O)O)(C(=O)O)CC1C.

What is the InChIKey of 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid?

The InChIKey is UPQWMWMWAIIVGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37N3O7/c1-20(2)17-23-5-11-26(12-6-23)28-32-27(33-41-28)25-9-7-24(8-10-25)19-34(15-16-40-22(4)35)14-13-31(29(36)37,30(38)39)18-21(34)3/h5-12,20-21H,13-19H2,1-4H3,(H-,36,37,38,39)/p+1.

What are the key properties of 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid?

1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid has a molecular weight of 564.66 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyloxyethyl)-2-methyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-1-ium-4,4-dicarboxylic acid is sourced from PubChem (CID 90450292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).