2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C26H41NO2 — CID 2445445

IUPAC2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C26H41NO2/c1-23(2,3)18-10-19(24(4,5)6)12-21(11-18)29-15-22(28)27-17-26(9)14-20(27)13-25(7,8)16-26/h10-12,20H,13-17H2,1-9H3/t20-,26-/m1/s1
InChIKeyAOTWGGHXFSLWTK-FQRUVTKNSA-N
MW399.62 g/mol
LogP6.09
Rot. Bonds3

About 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 2445445) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID2445445
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C26H41NO2/c1-23(2,3)18-10-19(24(4,5)6)12-21(11-18)29-15-22(28)27-17-26(9)14-20(27)13-25(7,8)16-26/h10-12,20H,13-17H2,1-9H3/t20-,26-/m1/s1
InChIKeyAOTWGGHXFSLWTK-FQRUVTKNSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-ditert-butylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3996126
2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2101136
2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-naphthalen-2-yloxyacetate
CID 7843419
2-(2-acetyl-4,6-dichlorophenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3447333
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11891557
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 2445445) is 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1.
What is the InChIKey of 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is AOTWGGHXFSLWTK-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H41NO2/c1-23(2,3)18-10-19(24(4,5)6)12-21(11-18)29-15-22(28)27-17-26(9)14-20(27)13-25(7,8)16-26/h10-12,20H,13-17H2,1-9H3/t20-,26-/m1/s1.
What are the key properties of 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 399.62 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 2445445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).