About butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 157354924) has the molecular formula C69H125N5O14
and a molecular weight of 1248.78 g/mol. Its IUPAC name is butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate.
Molecular Properties
| Compound Name | butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate |
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| PubChem CID | 157354924 |
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| Molecular Formula | C69H125N5O14 |
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| Molecular Weight | 1248.78 g/mol |
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| Exact Mass | 1247.92 |
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| IUPAC Name | butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate |
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| SMILES | CCCCCCCCCCCCCCN1CC(C(=O)OCCCC)CC1=O.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCCOC(=O)C1CC(=O)N(CCCCCC)C1.CCCCCCOC(=O)C1CC(=O)N(CCCN(C)C)C1.O=C=O |
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| InChI | InChI=1S/C23H43NO3.C17H31NO3.C16H30N2O3.C12H21NO3.CO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-24-20-21(19-22(24)25)23(26)27-18-6-4-2;1-3-5-7-9-11-18-14-15(13-16(18)19)17(20)21-12-10-8-6-4-2;1-4-5-6-7-11-21-16(20)14-12-15(19)18(13-14)10-8-9-17(2)3;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;2-1-3/h21H,3-20H2,1-2H3;15H,3-14H2,1-2H3;14H,4-13H2,1-3H3;10H,3-9H2,1-2H3; |
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| InChIKey | BHYWJYRFHCEIQU-UHFFFAOYSA-N |
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| XLogP | 12.33 |
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| TPSA | 223.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 44 |
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| Heavy Atoms | 88 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1248.78 |
| LogP ≤ 5 | 12.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate (CID 157354924) is butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCCCCCCN1CC(C(=O)OCCCC)CC1=O.CCCCCCOC(=O)C1CC(=O)N(C)C1.CCCCCCOC(=O)C1CC(=O)N(CCCCCC)C1.CCCCCCOC(=O)C1CC(=O)N(CCCN(C)C)C1.O=C=O.
What is the InChIKey of butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BHYWJYRFHCEIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3.C17H31NO3.C16H30N2O3.C12H21NO3.CO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-24-20-21(19-22(24)25)23(26)27-18-6-4-2;1-3-5-7-9-11-18-14-15(13-16(18)19)17(20)21-12-10-8-6-4-2;1-4-5-6-7-11-21-16(20)14-12-15(19)18(13-14)10-8-9-17(2)3;1-3-4-5-6-7-16-12(15)10-8-11(14)13(2)9-10;2-1-3/h21H,3-20H2,1-2H3;15H,3-14H2,1-2H3;14H,4-13H2,1-3H3;10H,3-9H2,1-2H3;.
What are the key properties of butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate?
butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1248.78 g/mol, XLogP of 12.33, 44 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-oxo-1-tetradecylpyrrolidine-3-carboxylate;carbon dioxide;hexyl 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 157354924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).