About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate (PubChem CID 71516666) has the molecular formula C24H40N3O5P
and a molecular weight of 481.57 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate |
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| PubChem CID | 71516666 |
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| Molecular Formula | C24H40N3O5P |
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| Molecular Weight | 481.57 g/mol |
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| Exact Mass | 481.27 |
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| IUPAC Name | [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate |
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| SMILES | CC(C)N(C(C)C)P(OCCC#N)OCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12 |
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| InChI | InChI=1S/C24H40N3O5P/c1-19(2)27(20(3)4)33(31-14-9-12-25)32-17-16-29-15-13-26-24(28)30-18-23-21-10-7-5-6-8-11-22(21)23/h19-23H,7-11,13-18H2,1-4H3,(H,26,28)/t21-,22+,23?,33? |
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| InChIKey | YZQOKBSOIFICKY-MJCTZLGASA-N |
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| XLogP | 4.46 |
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| TPSA | 93.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 33 |
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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 | 481.57 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate (CID 71516666) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate is CC(C)N(C(C)C)P(OCCC#N)OCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate?
The InChIKey is YZQOKBSOIFICKY-MJCTZLGASA-N. The full InChI is InChI=1S/C24H40N3O5P/c1-19(2)27(20(3)4)33(31-14-9-12-25)32-17-16-29-15-13-26-24(28)30-18-23-21-10-7-5-6-8-11-22(21)23/h19-23H,7-11,13-18H2,1-4H3,(H,26,28)/t21-,22+,23?,33?.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate has a molecular weight of 481.57 g/mol, XLogP of 4.46, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl]carbamate is sourced from PubChem (CID 71516666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).