[tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C22H33NO4Si — CID 91697912

IUPAC[tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C22H33NO4Si/c1-22(2,3)28(5,6)27-21(25)19-17-13-12-16(23(17)4)14-18(19)26-20(24)15-10-8-7-9-11-15/h7-11,16-19H,12-14H2,1-6H3
InChIKeyABCVHKZYHPKTKB-UHFFFAOYSA-N
MW403.60 g/mol
LogP4.24
Rot. Bonds4

About [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

[tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91697912) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91697912
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Name[tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C22H33NO4Si/c1-22(2,3)28(5,6)27-21(25)19-17-13-12-16(23(17)4)14-18(19)26-20(24)15-10-8-7-9-11-15/h7-11,16-19H,12-14H2,1-6H3
InChIKeyABCVHKZYHPKTKB-UHFFFAOYSA-N
XLogP4.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.24
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 [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 91697912) is [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)c1ccccc1)C2.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ABCVHKZYHPKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-22(2,3)28(5,6)27-21(25)19-17-13-12-16(23(17)4)14-18(19)26-20(24)15-10-8-7-9-11-15/h7-11,16-19H,12-14H2,1-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
[tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 403.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91697912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).