tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C18H35NO4Si — CID 174039842

IUPACtert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CO[Si](C)(C)C(C)(C)C)CC1(CO)C2
InChIInChI=1S/C18H35NO4Si/c1-15(2,3)23-14(21)19-11-17(9-18(19,10-17)12-20)13-22-24(7,8)16(4,5)6/h20H,9-13H2,1-8H3
InChIKeyPKWAHGAPLZADSW-UHFFFAOYSA-N
MW357.57 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 174039842) has the molecular formula C18H35NO4Si and a molecular weight of 357.57 g/mol. Its IUPAC name is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID174039842
Molecular FormulaC18H35NO4Si
Molecular Weight357.57 g/mol
Exact Mass357.23
IUPAC Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CO[Si](C)(C)C(C)(C)C)CC1(CO)C2
InChIInChI=1S/C18H35NO4Si/c1-15(2,3)23-14(21)19-11-17(9-18(19,10-17)12-20)13-22-24(7,8)16(4,5)6/h20H,9-13H2,1-8H3
InChIKeyPKWAHGAPLZADSW-UHFFFAOYSA-N
XLogP3.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 165453948
tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156704529
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylpiperazine-1-carboxylate
CID 178167079
(2S,4R)-2-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175719667
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91034299
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-2-propylpyrrolidine-1-carboxylate
CID 11025144
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
1-O-tert-butyl 3-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyazetidine-1,3-dicarboxylate
CID 155747484
[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-fluoro-2-methylcyclopropyl]methanol
CID 16655222
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 159982570
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 174039842) is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CO[Si](C)(C)C(C)(C)C)CC1(CO)C2.
What is the InChIKey of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is PKWAHGAPLZADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4Si/c1-15(2,3)23-14(21)19-11-17(9-18(19,10-17)12-20)13-22-24(7,8)16(4,5)6/h20H,9-13H2,1-8H3.
What are the key properties of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 357.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 174039842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).