tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H33NO4Si — CID 67294822

IUPACtert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(=O)CC1C(O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C18H33NO4Si/c1-17(2,3)22-16(21)19-12-9-13(20)11-14(19)15(10-12)23-24(7,8)18(4,5)6/h12,14-15H,9-11H2,1-8H3
InChIKeyYVICIFDSIOOWTJ-UHFFFAOYSA-N
MW355.55 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294822) has the molecular formula C18H33NO4Si and a molecular weight of 355.55 g/mol. Its IUPAC name is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294822
Molecular FormulaC18H33NO4Si
Molecular Weight355.55 g/mol
Exact Mass355.22
IUPAC Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(=O)CC1C(O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C18H33NO4Si/c1-17(2,3)22-16(21)19-12-9-13(20)11-14(19)15(10-12)23-24(7,8)18(4,5)6/h12,14-15H,9-11H2,1-8H3
InChIKeyYVICIFDSIOOWTJ-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294822) is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC(=O)CC1C(O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YVICIFDSIOOWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4Si/c1-17(2,3)22-16(21)19-12-9-13(20)11-14(19)15(10-12)23-24(7,8)18(4,5)6/h12,14-15H,9-11H2,1-8H3.
What are the key properties of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 355.55 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).