About dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate
dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate (PubChem CID 158911605) has the molecular formula C40H46BrK2NO11
and a molecular weight of 874.90 g/mol. Its IUPAC name is dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate.
Molecular Properties
| Compound Name | dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate |
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| PubChem CID | 158911605 |
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| Molecular Formula | C40H46BrK2NO11 |
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| Molecular Weight | 874.90 g/mol |
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| Exact Mass | 873.15 |
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| IUPAC Name | dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate |
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| SMILES | C#CCBr.C#CCN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2.COC(=O)C1C2CCC(C2)CC1OC(=O)c1ccccc1.O=CO[O-].[H-].[K+].[K+] |
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| InChI | InChI=1S/C19H21NO4.C17H20O4.C3H3Br.CH2O3.2K.H/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13;1-20-17(19)15-13-8-7-11(9-13)10-14(15)21-16(18)12-5-3-2-4-6-12;1-2-3-4;2-1-4-3;;;/h1,4-8,14-17H,9-12H2,2H3;2-6,11,13-15H,7-10H2,1H3;1H,3H2;1,3H;;;/q;;;;2*+1;-1/p-1 |
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| InChIKey | AOVUJLWFRFVUHW-UHFFFAOYSA-M |
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| XLogP | -1.74 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 874.90 |
| LogP ≤ 5 | -1.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Analyze dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate with MolForge
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Frequently Asked Questions
What is the IUPAC name of dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate?
The IUPAC name of dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate (CID 158911605) is dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate.
What is the SMILES notation for dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate?
The canonical SMILES for dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate is C#CCBr.C#CCN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2.COC(=O)C1C2CCC(C2)CC1OC(=O)c1ccccc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate?
The InChIKey is AOVUJLWFRFVUHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO4.C17H20O4.C3H3Br.CH2O3.2K.H/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13;1-20-17(19)15-13-8-7-11(9-13)10-14(15)21-16(18)12-5-3-2-4-6-12;1-2-3-4;2-1-4-3;;;/h1,4-8,14-17H,9-12H2,2H3;2-6,11,13-15H,7-10H2,1H3;1H,3H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate?
dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate has a molecular weight of 874.90 g/mol, XLogP of -1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate is sourced from PubChem (CID 158911605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).