[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate

C20H26BrNO4 — CID 5102666

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C20H26BrNO4/c1-19(2)8-15-9-20(3,12-19)13-22(15)17(23)10-26-18(24)11-25-16-6-4-14(21)5-7-16/h4-7,15H,8-13H2,1-3H3
InChIKeyCIYPACLKIXBFEX-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.80
Rot. Bonds5

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate (PubChem CID 5102666) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
PubChem CID5102666
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C20H26BrNO4/c1-19(2)8-15-9-20(3,12-19)13-22(15)17(23)10-26-18(24)11-25-16-6-4-14(21)5-7-16/h4-7,15H,8-13H2,1-3H3
InChIKeyCIYPACLKIXBFEX-UHFFFAOYSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(4-bromophenyl)acetate
CID 7825859
[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-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
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-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 23849906
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2445445
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
2-(3,5-ditert-butylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3996126
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
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate (CID 5102666) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)COc2ccc(Br)cc2)C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is CIYPACLKIXBFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-19(2)8-15-9-20(3,12-19)13-22(15)17(23)10-26-18(24)11-25-16-6-4-14(21)5-7-16/h4-7,15H,8-13H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 424.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 5102666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).