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

C22H34BrNO3Si — CID 132918948

IUPAC1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(C)(C)[Si](C)(C)OCCN1C2CC(=O)CC1(Br)C(OCc1ccccc1)C2
InChIInChI=1S/C22H34BrNO3Si/c1-21(2,3)28(4,5)27-12-11-24-18-13-19(25)15-22(24,23)20(14-18)26-16-17-9-7-6-8-10-17/h6-10,18,20H,11-16H2,1-5H3
InChIKeyLRWUCTBAVALVAR-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.12
Rot. Bonds7

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

1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 132918948) has the molecular formula C22H34BrNO3Si and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
PubChem CID132918948
Molecular FormulaC22H34BrNO3Si
Molecular Weight468.51 g/mol
Exact Mass467.15
IUPAC Name1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(C)(C)[Si](C)(C)OCCN1C2CC(=O)CC1(Br)C(OCc1ccccc1)C2
InChIInChI=1S/C22H34BrNO3Si/c1-21(2,3)28(4,5)27-12-11-24-18-13-19(25)15-22(24,23)20(14-18)26-16-17-9-7-6-8-10-17/h6-10,18,20H,11-16H2,1-5H3
InChIKeyLRWUCTBAVALVAR-UHFFFAOYSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71613177
(2R,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10647367
(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 11440271
benzyl (1R,5R,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 15173556
benzyl (1R,5S,6S)-6-acetyloxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 21780590
(3S,5R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(2-oxopropyl)-3-phenylmethoxypyrrolidin-2-one
CID 132918946
(3R,5R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(2-oxopropyl)-3-phenylmethoxypyrrolidin-2-one
CID 132918947
8-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-1-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 132918949
methyl (2Z)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate
CID 132918951
methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate
CID 132918952

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one (CID 132918948) is 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one is CC(C)(C)[Si](C)(C)OCCN1C2CC(=O)CC1(Br)C(OCc1ccccc1)C2.
What is the InChIKey of 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is LRWUCTBAVALVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrNO3Si/c1-21(2,3)28(4,5)27-12-11-24-18-13-19(25)15-22(24,23)20(14-18)26-16-17-9-7-6-8-10-17/h6-10,18,20H,11-16H2,1-5H3.
What are the key properties of 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one?
1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 468.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 132918948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).