methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C16H25NO2Si — CID 45258748

IUPACmethyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C=C[C@H]1N(CCC#C[Si](C)(C)C)C2
InChIInChI=1S/C16H25NO2Si/c1-19-16(18)14-11-13-7-8-15(14)17(12-13)9-5-6-10-20(2,3)4/h7-8,13-15H,5,9,11-12H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyHCNAGOFCJQGWCY-SOUVJXGZSA-N
MW291.47 g/mol
LogP2.31
Rot. Bonds3

About methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 45258748) has the molecular formula C16H25NO2Si and a molecular weight of 291.47 g/mol. Its IUPAC name is methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID45258748
Molecular FormulaC16H25NO2Si
Molecular Weight291.47 g/mol
Exact Mass291.17
IUPAC Namemethyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C=C[C@H]1N(CCC#C[Si](C)(C)C)C2
InChIInChI=1S/C16H25NO2Si/c1-19-16(18)14-11-13-7-8-15(14)17(12-13)9-5-6-10-20(2,3)4/h7-8,13-15H,5,9,11-12H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyHCNAGOFCJQGWCY-SOUVJXGZSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 124630628
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
CID 89108103
CID 89108103
methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
CID 56849872
methyl 1-methyl-4,5-dihydroimidazole-4-carboxylate;hydrochloride
CID 166604106
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
1-(4-trimethylsilylbut-3-ynyl)pyrrolidine-2,5-dione
CID 134872238
methyl (3R)-4-(2-cyanoethyl)morpholine-3-carboxylate
CID 97300104

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 45258748) is methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@H]1C[C@@H]2C=C[C@H]1N(CCC#C[Si](C)(C)C)C2.
What is the InChIKey of methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is HCNAGOFCJQGWCY-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H25NO2Si/c1-19-16(18)14-11-13-7-8-15(14)17(12-13)9-5-6-10-20(2,3)4/h7-8,13-15H,5,9,11-12H2,1-4H3/t13-,14-,15+/m0/s1.
What are the key properties of methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 291.47 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 45258748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).