3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate

C28H50N2O3 — CID 167202101

About 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate

3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 167202101) has the molecular formula C28H50N2O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 167202101
• Molecular Formula: C28H50N2O3
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.38
• IUPAC Name: 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCCN(C)C)CC(=O)N1C
• InChI: InChI=1S/C28H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-25(24-27(31)30(26)4)28(32)33-23-20-22-29(2)3/h9-10,12-13,25-26H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-,26+/m0/s1
• InChIKey: ZIOSJORBOHPTGA-HLWFARRQSA-N
• XLogP: 6.14
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate (CID 167202101) is 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate is CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCCN(C)C)CC(=O)N1C.

What is the InChIKey of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate?

The InChIKey is ZIOSJORBOHPTGA-HLWFARRQSA-N. The full InChI is InChI=1S/C28H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-25(24-27(31)30(26)4)28(32)33-23-20-22-29(2)3/h9-10,12-13,25-26H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-,26+/m0/s1.

What are the key properties of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate?

3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 462.72 g/mol, XLogP of 6.14, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 167202101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).