tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H33NO3Si — CID 171952281

IUPACtert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C18H33NO3Si/c1-13(23(5,6)7)18(21)11-14-9-8-10-15(12-18)19(14)16(20)22-17(2,3)4/h14-15,21H,1,8-12H2,2-7H3
InChIKeyXGKNBZRARUFHTE-UHFFFAOYSA-N
MW339.55 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952281) has the molecular formula C18H33NO3Si and a molecular weight of 339.55 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952281
Molecular FormulaC18H33NO3Si
Molecular Weight339.55 g/mol
Exact Mass339.22
IUPAC Nametert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C18H33NO3Si/c1-13(23(5,6)7)18(21)11-14-9-8-10-15(12-18)19(14)16(20)22-17(2,3)4/h14-15,21H,1,8-12H2,2-7H3
InChIKeyXGKNBZRARUFHTE-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952281) is tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C)[Si](C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XGKNBZRARUFHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3Si/c1-13(23(5,6)7)18(21)11-14-9-8-10-15(12-18)19(14)16(20)22-17(2,3)4/h14-15,21H,1,8-12H2,2-7H3.
What are the key properties of tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 339.55 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).