3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate

C22H35NO4Si — CID 11133250

IUPAC3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCN2OC[C@H]1[C@H]2CCCOC(=O)c1ccccc1
InChIInChI=1S/C22H35NO4Si/c1-22(2,3)28(4,5)27-20-13-14-23-19(18(20)16-26-23)12-9-15-25-21(24)17-10-7-6-8-11-17/h6-8,10-11,18-20H,9,12-16H2,1-5H3/t18-,19+,20+/m0/s1
InChIKeyHUHAXRKLNYPRPL-XUVXKRRUSA-N
MW405.61 g/mol
LogP4.65
Rot. Bonds7

About 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate

3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate (PubChem CID 11133250) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate.

Molecular Properties

Compound Name3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate
PubChem CID11133250
Molecular FormulaC22H35NO4Si
Molecular Weight405.61 g/mol
Exact Mass405.23
IUPAC Name3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCN2OC[C@H]1[C@H]2CCCOC(=O)c1ccccc1
InChIInChI=1S/C22H35NO4Si/c1-22(2,3)28(4,5)27-20-13-14-23-19(18(20)16-26-23)12-9-15-25-21(24)17-10-7-6-8-11-17/h6-8,10-11,18-20H,9,12-16H2,1-5H3/t18-,19+,20+/m0/s1
InChIKeyHUHAXRKLNYPRPL-XUVXKRRUSA-N
XLogP4.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate
CID 123789862
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 18664227
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
4,4-dimethylpentyl benzoate
CID 138733970
ethyl 2-[(3S,4S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2-oxazolidin-3-yl]acetate
CID 15839780
3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate
CID 19847884
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
benzyl (2S,3R,4R,5R)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
CID 11039665
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate?
The IUPAC name of 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate (CID 11133250) is 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate.
What is the SMILES notation for 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate?
The canonical SMILES for 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate is CC(C)(C)[Si](C)(C)O[C@@H]1CCN2OC[C@H]1[C@H]2CCCOC(=O)c1ccccc1.
What is the InChIKey of 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate?
The InChIKey is HUHAXRKLNYPRPL-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-22(2,3)28(4,5)27-20-13-14-23-19(18(20)16-26-23)12-9-15-25-21(24)17-10-7-6-8-11-17/h6-8,10-11,18-20H,9,12-16H2,1-5H3/t18-,19+,20+/m0/s1.
What are the key properties of 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate?
3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate has a molecular weight of 405.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxa-1-azabicyclo[3.2.1]octan-8-yl]propyl benzoate is sourced from PubChem (CID 11133250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).