2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C22H33NO2 — CID 2101136

IUPAC2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1cc(OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc(C(C)C)c1
InChIInChI=1S/C22H33NO2/c1-15(2)17-7-16(3)8-19(9-17)25-12-20(24)23-14-22(6)11-18(23)10-21(4,5)13-22/h7-9,15,18H,10-14H2,1-6H3/t18-,22-/m1/s1
InChIKeyYCKWRUYXHKOFKF-XMSQKQJNSA-N
MW343.51 g/mol
LogP4.92
Rot. Bonds4

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

2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 2101136) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID2101136
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1cc(OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc(C(C)C)c1
InChIInChI=1S/C22H33NO2/c1-15(2)17-7-16(3)8-19(9-17)25-12-20(24)23-14-22(6)11-18(23)10-21(4,5)13-22/h7-9,15,18H,10-14H2,1-6H3/t18-,22-/m1/s1
InChIKeyYCKWRUYXHKOFKF-XMSQKQJNSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2445445
2-(3,5-ditert-butylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3996126
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-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11891557
[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-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 102552576
2-(2-acetyl-4,6-dichlorophenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3447333
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-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 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) is 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is Cc1cc(OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc(C(C)C)c1.
What is the InChIKey of 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is YCKWRUYXHKOFKF-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H33NO2/c1-15(2)17-7-16(3)8-19(9-17)25-12-20(24)23-14-22(6)11-18(23)10-21(4,5)13-22/h7-9,15,18H,10-14H2,1-6H3/t18-,22-/m1/s1.
What are the key properties of 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 343.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-propan-2-ylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 2101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).