2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

C21H35I2NO6 — CID 162509089

About 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (PubChem CID 162509089) has the molecular formula C21H35I2NO6 and a molecular weight of 651.32 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
• PubChem CID: 162509089
• Molecular Formula: C21H35I2NO6
• Molecular Weight: 651.32 g/mol
• Exact Mass: 651.06
• IUPAC Name: 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
• SMILES: CC(C)(I)C(=O)OCC(C)(COC(=O)C(C)(C)I)C(=O)OC(C)(C)C1CCNCC1
• InChI: InChI=1S/C21H35I2NO6/c1-18(2,22)15(25)28-12-21(7,13-29-16(26)19(3,4)23)17(27)30-20(5,6)14-8-10-24-11-9-14/h14,24H,8-13H2,1-7H3
• InChIKey: WLQIUPRFKZKDEB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.32
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (CID 162509089) is 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is CC(C)(I)C(=O)OCC(C)(COC(=O)C(C)(C)I)C(=O)OC(C)(C)C1CCNCC1.

What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

The InChIKey is WLQIUPRFKZKDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35I2NO6/c1-18(2,22)15(25)28-12-21(7,13-29-16(26)19(3,4)23)17(27)30-20(5,6)14-8-10-24-11-9-14/h14,24H,8-13H2,1-7H3.

What are the key properties of 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?

2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate has a molecular weight of 651.32 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-4-ylpropan-2-yl 3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is sourced from PubChem (CID 162509089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).