methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate

C22H33NO4Si — CID 10069759

IUPACmethyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C1)N2C(=O)c1ccccc1
InChIInChI=1S/C22H33NO4Si/c1-21(2,3)28(5,6)27-18-15-22(20(25)26-4)14-10-13-17(18)23(22)19(24)16-11-8-7-9-12-16/h7-9,11-12,17-18H,10,13-15H2,1-6H3/t17-,18+,22+/m1/s1
InChIKeyAIPPBGQLWQHMKG-FGSXEWAUSA-N
MW403.60 g/mol
LogP4.39
Rot. Bonds4

About methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate

methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10069759) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
PubChem CID10069759
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Namemethyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C1)N2C(=O)c1ccccc1
InChIInChI=1S/C22H33NO4Si/c1-21(2,3)28(5,6)27-18-15-22(20(25)26-4)14-10-13-17(18)23(22)19(24)16-11-8-7-9-12-16/h7-9,11-12,17-18H,10,13-15H2,1-6H3/t17-,18+,22+/m1/s1
InChIKeyAIPPBGQLWQHMKG-FGSXEWAUSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10913171
methyl 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
methyl 8-benzoyl-3-phenyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15758871
1-benzoyl-4-[tert-butyl(dimethyl)silyl]oxyazocan-2-one
CID 134918210
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10635822
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
methyl (3S,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 167381104
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate
CID 174069006

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate (CID 10069759) is methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@]12CCC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C1)N2C(=O)c1ccccc1.
What is the InChIKey of methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is AIPPBGQLWQHMKG-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-21(2,3)28(5,6)27-18-15-22(20(25)26-4)14-10-13-17(18)23(22)19(24)16-11-8-7-9-12-16/h7-9,11-12,17-18H,10,13-15H2,1-6H3/t17-,18+,22+/m1/s1.
What are the key properties of methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate?
methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 403.60 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10069759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).