1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one

C26H43NO3Si — CID 162415172

IUPAC1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCCC12CC(=O)CC(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO3Si/c1-7-8-14-26-19-23(28)17-22(18-24(26)29-20-21-12-10-9-11-13-21)27(26)15-16-30-31(5,6)25(2,3)4/h9-13,22,24H,7-8,14-20H2,1-6H3
InChIKeyIFMOUXJGXONVGM-UHFFFAOYSA-N
MW445.72 g/mol
LogP5.96
Rot. Bonds10

About 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one

1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 162415172) has the molecular formula C26H43NO3Si and a molecular weight of 445.72 g/mol. Its IUPAC name is 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
PubChem CID162415172
Molecular FormulaC26H43NO3Si
Molecular Weight445.72 g/mol
Exact Mass445.30
IUPAC Name1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCCC12CC(=O)CC(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO3Si/c1-7-8-14-26-19-23(28)17-22(18-24(26)29-20-21-12-10-9-11-13-21)27(26)15-16-30-31(5,6)25(2,3)4/h9-13,22,24H,7-8,14-20H2,1-6H3
InChIKeyIFMOUXJGXONVGM-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.72
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

1-Bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 132918948
(3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(2-oxopropyl)-3-phenylmethoxypyrrolidin-2-one
CID 162415175
6beta-(Benzoyloxy)tropan-3-one
CID 175665160
benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71613177
1-Phenyl-2-[(trimethylsilyl)oxy]ethyl 8-(1-methylethyl)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 91721248
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)piperidine-1-carboxylate
CID 175166887
(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 10383870
(1S,2S,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 10383871
(5R,6R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-6-phenyl-5-(2-trimethylsilylethoxy)oxan-2-one
CID 10695330
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
methyl 3-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-3-phenylmethoxypyrrolidin-1-yl]propanoate
CID 11305833
(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 11440271

Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one (CID 162415172) is 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one is CCCCC12CC(=O)CC(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is IFMOUXJGXONVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3Si/c1-7-8-14-26-19-23(28)17-22(18-24(26)29-20-21-12-10-9-11-13-21)27(26)15-16-30-31(5,6)25(2,3)4/h9-13,22,24H,7-8,14-20H2,1-6H3.
What are the key properties of 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 445.72 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 162415172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).