8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C20H35NO5Si — CID 134940191

IUPAC8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO5Si/c1-19(2,3)25-18(23)21-13-10-11-14(21)16(17(22)24-7)15(12-13)26-27(8,9)20(4,5)6/h13-14H,10-12H2,1-9H3
InChIKeyHTWWPUVMHOXGBC-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.61
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 134940191) has the molecular formula C20H35NO5Si and a molecular weight of 397.59 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID134940191
Molecular FormulaC20H35NO5Si
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC Name8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO5Si/c1-19(2,3)25-18(23)21-13-10-11-14(21)16(17(22)24-7)15(12-13)26-27(8,9)20(4,5)6/h13-14H,10-12H2,1-9H3
InChIKeyHTWWPUVMHOXGBC-UHFFFAOYSA-N
XLogP4.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
O8-tert-butyl O2-methyl (1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10825727
3-Hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic acid 8-tert-butyl ester 2-methyl ester
CID 58017291
(1S,5R)-8-tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 86695586
(rac.)-(1R*,5S*)-3-Hydroxy-8-aza-bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic Acid 8-tert-butyl Ester 2-methyl Ester
CID 131728965
8-O-tert-butyl 2-O-methyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 139462845
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10719637
7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate
CID 10733798
Tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate
CID 10860289
1-O-tert-butyl 5-O-methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11093086
1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11124733
1-O-tert-butyl 5-O-methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 100967058

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 134940191) is 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is HTWWPUVMHOXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5Si/c1-19(2,3)25-18(23)21-13-10-11-14(21)16(17(22)24-7)15(12-13)26-27(8,9)20(4,5)6/h13-14H,10-12H2,1-9H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 397.59 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 134940191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).