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

C21H35NO5Si — CID 102381971

IUPAC8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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@]2(C)C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO5Si/c1-19(2,3)26-18(24)22-14-11-12-21(22,7)13-15(16(14)17(23)25-8)27-28(9,10)20(4,5)6/h11-12,14H,13H2,1-10H3/t14-,21+/m1/s1
InChIKeyKFKZDPZLBJQKFG-SZNDQCEHSA-N
MW409.60 g/mol
LogP4.77
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (PubChem CID 102381971) has the molecular formula C21H35NO5Si and a molecular weight of 409.60 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
PubChem CID102381971
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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@]2(C)C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO5Si/c1-19(2,3)26-18(24)22-14-11-12-21(22,7)13-15(16(14)17(23)25-8)27-28(9,10)20(4,5)6/h11-12,14H,13H2,1-10H3/t14-,21+/m1/s1
InChIKeyKFKZDPZLBJQKFG-SZNDQCEHSA-N
XLogP4.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (CID 102381971) is 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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-5-methyl-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-5-methyl-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@]2(C)C=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-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The InChIKey is KFKZDPZLBJQKFG-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H35NO5Si/c1-19(2,3)26-18(24)22-14-11-12-21(22,7)13-15(16(14)17(23)25-8)27-28(9,10)20(4,5)6/h11-12,14H,13H2,1-10H3/t14-,21+/m1/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-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-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate has a molecular weight of 409.60 g/mol, XLogP of 4.77, 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-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is sourced from PubChem (CID 102381971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).