3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one

C19H27NO2 — CID 102253841

IUPAC3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)N1CC2CCCC(OCc3ccccc3)(C1)C2=O
InChIInChI=1S/C19H27NO2/c1-18(2,3)20-12-16-10-7-11-19(14-20,17(16)21)22-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyGLISWHFQGPPPHN-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.43
Rot. Bonds3

About 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one

3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 102253841) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID102253841
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)N1CC2CCCC(OCc3ccccc3)(C1)C2=O
InChIInChI=1S/C19H27NO2/c1-18(2,3)20-12-16-10-7-11-19(14-20,17(16)21)22-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyGLISWHFQGPPPHN-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one (CID 102253841) is 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one is CC(C)(C)N1CC2CCCC(OCc3ccccc3)(C1)C2=O.
What is the InChIKey of 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is GLISWHFQGPPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-18(2,3)20-12-16-10-7-11-19(14-20,17(16)21)22-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.
What are the key properties of 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one?
3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 301.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 102253841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).