tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H54N2O6Si — CID 159099083

IUPACtert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C)(O[Si](C)(C)C)C2.CC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3Si.C13H23NO3/c1-15(2,3)19-14(18)17-12-8-9-13(17)11-16(4,10-12)20-21(5,6)7;1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9/h12-13H,8-11H2,1-7H3;9-10,16H,5-8H2,1-4H3
InChIKeyKDAVNXSPKFJKNJ-UHFFFAOYSA-N
MW554.85 g/mol
LogP6.46
Rot. Bonds2

About tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159099083) has the molecular formula C29H54N2O6Si and a molecular weight of 554.85 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID159099083
Molecular FormulaC29H54N2O6Si
Molecular Weight554.85 g/mol
Exact Mass554.38
IUPAC Nametert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C)(O[Si](C)(C)C)C2.CC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO3Si.C13H23NO3/c1-15(2,3)19-14(18)17-12-8-9-13(17)11-16(4,10-12)20-21(5,6)7;1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9/h12-13H,8-11H2,1-7H3;9-10,16H,5-8H2,1-4H3
InChIKeyKDAVNXSPKFJKNJ-UHFFFAOYSA-N
XLogP6.46
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159099083) is tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C)(O[Si](C)(C)C)C2.CC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KDAVNXSPKFJKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3Si.C13H23NO3/c1-15(2,3)19-14(18)17-12-8-9-13(17)11-16(4,10-12)20-21(5,6)7;1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9/h12-13H,8-11H2,1-7H3;9-10,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 554.85 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159099083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).