About dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate
dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate (PubChem CID 163568727) has the molecular formula C37H49Cl2FK2N4O11
and a molecular weight of 893.92 g/mol. Its IUPAC name is dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate.
Molecular Properties
| Compound Name | dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate |
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| PubChem CID | 163568727 |
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| Molecular Formula | C37H49Cl2FK2N4O11 |
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| Molecular Weight | 893.92 g/mol |
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| Exact Mass | 892.20 |
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| IUPAC Name | dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate |
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| SMILES | CC(C)(C)OC(=O)CC1CC2(C1)CN(c1ccc([N+](=O)[O-])cc1Cl)C2.CC(C)(C)OC(=O)CC1CC2(CNC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(Cl)c1.[H-].[K+].[K+] |
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| InChI | InChI=1S/C18H23ClN2O4.C12H21NO2.C6H3ClFNO2.CH2O3.2K.H/c1-17(2,3)25-16(22)6-12-8-18(9-12)10-20(11-18)15-5-4-13(21(23)24)7-14(15)19;1-11(2,3)15-10(14)4-9-5-12(6-9)7-13-8-12;7-5-3-4(9(10)11)1-2-6(5)8;2-1-4-3;;;/h4-5,7,12H,6,8-11H2,1-3H3;9,13H,4-8H2,1-3H3;1-3H;1,3H;;;/q;;;;2*+1;-1/p-1 |
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| InChIKey | WJWUVYOTJPCVPY-UHFFFAOYSA-M |
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| XLogP | 0.86 |
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| TPSA | 203.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 893.92 |
| LogP ≤ 5 | 0.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Analyze dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate with MolForge
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Frequently Asked Questions
What is the IUPAC name of dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate?
The IUPAC name of dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate (CID 163568727) is dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate?
The canonical SMILES for dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate is CC(C)(C)OC(=O)CC1CC2(C1)CN(c1ccc([N+](=O)[O-])cc1Cl)C2.CC(C)(C)OC(=O)CC1CC2(CNC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(Cl)c1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate?
The InChIKey is WJWUVYOTJPCVPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23ClN2O4.C12H21NO2.C6H3ClFNO2.CH2O3.2K.H/c1-17(2,3)25-16(22)6-12-8-18(9-12)10-20(11-18)15-5-4-13(21(23)24)7-14(15)19;1-11(2,3)15-10(14)4-9-5-12(6-9)7-13-8-12;7-5-3-4(9(10)11)1-2-6(5)8;2-1-4-3;;;/h4-5,7,12H,6,8-11H2,1-3H3;9,13H,4-8H2,1-3H3;1-3H;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate?
dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate has a molecular weight of 893.92 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;tert-butyl 2-[2-(2-chloro-4-nitrophenyl)-2-azaspiro[3.3]heptan-6-yl]acetate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate is sourced from PubChem (CID 163568727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).