1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone

C₂₇H₅₂N₂O — CID 151336850

About 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone

1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone (PubChem CID 151336850) has the molecular formula C₂₇H₅₂N₂O and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
• PubChem CID: 151336850
• Molecular Formula: C₂₇H₅₂N₂O
• Molecular Weight: 422.74 g/mol
• Exact Mass: 422.42
• IUPAC Name: 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
• SMILES: [2H]C1CC(CCCCCCCCCCCC)C([2H])N1C1CC(C)(C)N(C(C)=O)C(C)(C)C1
• InChI: InChI=1S/C27H52N2O/c1-7-8-9-10-11-12-13-14-15-16-17-24-18-19-28(22-24)25-20-26(3,4)29(23(2)30)27(5,6)21-25/h24-25H,7-22H2,1-6H3/i19D,22D
• InChIKey: OJPROWLBWIZGHD-IKQLPDBLSA-N
• XLogP: 7.19
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.74
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone (CID 151336850) is 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone is [2H]C1CC(CCCCCCCCCCCC)C([2H])N1C1CC(C)(C)N(C(C)=O)C(C)(C)C1.

What is the InChIKey of 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

The InChIKey is OJPROWLBWIZGHD-IKQLPDBLSA-N. The full InChI is InChI=1S/C27H52N2O/c1-7-8-9-10-11-12-13-14-15-16-17-24-18-19-28(22-24)25-20-26(3,4)29(23(2)30)27(5,6)21-25/h24-25H,7-22H2,1-6H3/i19D,22D.

What are the key properties of 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone has a molecular weight of 422.74 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,5-dideuterio-3-dodecylpyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 151336850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151336850 — identifiers, structure, computed properties (public domain)

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