About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 53376430) has the molecular formula C29H51NO5
and a molecular weight of 493.73 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate |
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| PubChem CID | 53376430 |
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| Molecular Formula | C29H51NO5 |
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| Molecular Weight | 493.73 g/mol |
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| Exact Mass | 493.38 |
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| IUPAC Name | [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate |
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| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C(C)=O |
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| InChI | InChI=1S/C29H51NO5/c1-4-6-8-10-11-12-13-14-15-18-24(34-29(33)26-20-17-21-30(26)23(3)31)22-27-25(28(32)35-27)19-16-9-7-5-2/h24-27H,4-22H2,1-3H3/t24-,25-,26-,27-/m0/s1 |
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| InChIKey | REKDUIKHBRMXTD-FWEHEUNISA-N |
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| XLogP | 6.73 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.73 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate (CID 53376430) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is REKDUIKHBRMXTD-FWEHEUNISA-N. The full InChI is InChI=1S/C29H51NO5/c1-4-6-8-10-11-12-13-14-15-18-24(34-29(33)26-20-17-21-30(26)23(3)31)22-27-25(28(32)35-27)19-16-9-7-5-2/h24-27H,4-22H2,1-3H3/t24-,25-,26-,27-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 493.73 g/mol, XLogP of 6.73, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 53376430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).