tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C27H37NO3Si — CID 168867182

IUPACtert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC21CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H37NO3Si/c1-25(2,3)31-24(29)28-18-17-21-19-27(21,28)20-30-32(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21H,17-20H2,1-6H3
InChIKeyBTJCMJNUFGOUNU-UHFFFAOYSA-N
MW451.68 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 168867182) has the molecular formula C27H37NO3Si and a molecular weight of 451.68 g/mol. Its IUPAC name is tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID168867182
Molecular FormulaC27H37NO3Si
Molecular Weight451.68 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC21CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H37NO3Si/c1-25(2,3)31-24(29)28-18-17-21-19-27(21,28)20-30-32(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21H,17-20H2,1-6H3
InChIKeyBTJCMJNUFGOUNU-UHFFFAOYSA-N
XLogP4.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,3S,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10863327
Tert-butyl 4-(2-{[tert-butyldiphenylsilyl]oxy}ethyl)-4-fluoro-1-piperidinecarboxylate
CID 21096977
Tert-butyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate
CID 177777799
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-methoxypyrrolidine
CID 10885179
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (2S)-2-[(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-1-en-3-yl]pyrrolidine-1-carboxylate
CID 134956480
tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate
CID 146167060
tert-butyl (2R,4S,6R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methyl-6-prop-2-enylpiperidine-1-carboxylate
CID 146167061
(3r,5r)-t-Butyl 3-(((t-butyldimethylsilyl)oxy)methyl)-5-((t-butyldiphenylsilyl)oxy)piperidine-1-carboxylate
CID 153639216
(3s,5r)-t-Butyl 3-(((t-butyldimethylsilyl)oxy)methyl)-5-((t-butyldiphenylsilyl)oxy)piperidine-1-carboxylate
CID 153639217
tert-butyl (1S,2R,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 16091308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 168867182) is tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CC21CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BTJCMJNUFGOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-25(2,3)31-24(29)28-18-17-21-19-27(21,28)20-30-32(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21H,17-20H2,1-6H3.
What are the key properties of tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 451.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 168867182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).