8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

C20H33NO5Si — CID 102157453

IUPAC8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5Si/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/h10-11,13-14H,12H2,1-9H3/t13-,14+/m0/s1
InChIKeySVQPQEZGCNMVBL-UONOGXRCSA-N
MW395.57 g/mol
LogP4.38
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (PubChem CID 102157453) has the molecular formula C20H33NO5Si and a molecular weight of 395.57 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
PubChem CID102157453
Molecular FormulaC20H33NO5Si
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5Si/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/h10-11,13-14H,12H2,1-9H3/t13-,14+/m0/s1
InChIKeySVQPQEZGCNMVBL-UONOGXRCSA-N
XLogP4.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-8-azabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102381973
tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
CID 10378071
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 11759512
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
CID 52951538
tert-butyl (1R,4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 101391159
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate
CID 102437802
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate
CID 123283969
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (CID 102157453) is 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The InChIKey is SVQPQEZGCNMVBL-UONOGXRCSA-N. The full InChI is InChI=1S/C20H33NO5Si/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/h10-11,13-14H,12H2,1-9H3/t13-,14+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate has a molecular weight of 395.57 g/mol, XLogP of 4.38, 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 (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is sourced from PubChem (CID 102157453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).