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

C25H39NO3Si — CID 132918949

IUPAC8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
SMILESC=CCC12CC(=O)CC(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO3Si/c1-7-13-25-18-22(27)16-21(17-23(25)28-19-20-11-9-8-10-12-20)26(25)14-15-29-30(5,6)24(2,3)4/h7-12,21,23H,1,13-19H2,2-6H3
InChIKeyHPJCARMWEXAUGA-UHFFFAOYSA-N
MW429.68 g/mol
LogP5.35
Rot. Bonds9

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

8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 132918949) has the molecular formula C25H39NO3Si and a molecular weight of 429.68 g/mol. Its IUPAC name is 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID132918949
Molecular FormulaC25H39NO3Si
Molecular Weight429.68 g/mol
Exact Mass429.27
IUPAC Name8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
SMILESC=CCC12CC(=O)CC(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO3Si/c1-7-13-25-18-22(27)16-21(17-23(25)28-19-20-11-9-8-10-12-20)26(25)14-15-29-30(5,6)24(2,3)4/h7-12,21,23H,1,13-19H2,2-6H3
InChIKeyHPJCARMWEXAUGA-UHFFFAOYSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
1-Butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 162415172
(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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one (CID 132918949) is 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one is C=CCC12CC(=O)CC(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is HPJCARMWEXAUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3Si/c1-7-13-25-18-22(27)16-21(17-23(25)28-19-20-11-9-8-10-12-20)26(25)14-15-29-30(5,6)24(2,3)4/h7-12,21,23H,1,13-19H2,2-6H3.
What are the key properties of 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 429.68 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 132918949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).