8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C20H35NO5Si — CID 102381976

IUPAC8-O-tert-butyl 2-O-methyl (1R,5S)-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)C[C@@H]2CC[C@H]1N2C(=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/t13-,14+/m0/s1
InChIKeyHTWWPUVMHOXGBC-UONOGXRCSA-N
MW397.59 g/mol
LogP4.61
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 102381976) 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 (1R,5S)-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 (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID102381976
Molecular FormulaC20H35NO5Si
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5S)-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)C[C@@H]2CC[C@H]1N2C(=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/t13-,14+/m0/s1
InChIKeyHTWWPUVMHOXGBC-UONOGXRCSA-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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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5S)-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 (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 102381976) is 8-O-tert-butyl 2-O-methyl (1R,5S)-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 (1R,5S)-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 (1R,5S)-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)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is HTWWPUVMHOXGBC-UONOGXRCSA-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/t13-,14+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5S)-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 (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 102381976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).