About tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate (PubChem CID 46218440) has the molecular formula C22H32N2O4
and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 46218440 |
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| Molecular Formula | C22H32N2O4 |
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| Molecular Weight | 388.51 g/mol |
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| Exact Mass | 388.24 |
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| IUPAC Name | tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC[C@H]1C#CC#C[C@@H]1CCCN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C22H32N2O4/c1-21(2,3)27-19(25)23-15-9-13-17(23)11-7-8-12-18-14-10-16-24(18)20(26)28-22(4,5)6/h17-18H,9-10,13-16H2,1-6H3/t17-,18-/m1/s1 |
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| InChIKey | YICSASYMXDKXCB-QZTJIDSGSA-N |
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| XLogP | 3.79 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 388.51 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate (CID 46218440) is tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C#CC#C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate?
The InChIKey is YICSASYMXDKXCB-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-21(2,3)27-19(25)23-15-9-13-17(23)11-7-8-12-18-14-10-16-24(18)20(26)28-22(4,5)6/h17-18H,9-10,13-16H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46218440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).