[(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate

C19H24F3NO3 — CID 138597439

IUPAC[(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCc1ccc(O[C@@H]2C[C@@H]3CC[C@@](OC(=O)C(F)(F)F)(C2)N3)cc1
InChIInChI=1S/C19H24F3NO3/c1-2-3-4-13-5-7-15(8-6-13)25-16-11-14-9-10-18(12-16,23-14)26-17(24)19(20,21)22/h5-8,14,16,23H,2-4,9-12H2,1H3/t14-,16+,18+/m0/s1
InChIKeyTZIKERBFCUQWJY-YXJHDRRASA-N
MW371.40 g/mol
LogP4.12
Rot. Bonds6

About [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate

[(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 138597439) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
PubChem CID138597439
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name[(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCc1ccc(O[C@@H]2C[C@@H]3CC[C@@](OC(=O)C(F)(F)F)(C2)N3)cc1
InChIInChI=1S/C19H24F3NO3/c1-2-3-4-13-5-7-15(8-6-13)25-16-11-14-9-10-18(12-16,23-14)26-17(24)19(20,21)22/h5-8,14,16,23H,2-4,9-12H2,1H3/t14-,16+,18+/m0/s1
InChIKeyTZIKERBFCUQWJY-YXJHDRRASA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
CID 138597407
[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
CID 138597457
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881
2-[4-(4-butylphenyl)piperidin-1-yl]acetyl chloride
CID 141237410
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624
1-[(1R,3R)-3-methylcyclopentyl]oxy-4-propylbenzene
CID 178142508
N-(4-butylphenyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 91741509
1-cyclobutyloxy-4-propylbenzene
CID 178141621
2-(4-butylphenoxy)-1-cyclopropylethanone
CID 115492850
5-[4-(3-methylcyclobutyl)oxyphenyl]pentanoic acid
CID 70920975

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate (CID 138597439) is [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate is CCCCc1ccc(O[C@@H]2C[C@@H]3CC[C@@](OC(=O)C(F)(F)F)(C2)N3)cc1.
What is the InChIKey of [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is TZIKERBFCUQWJY-YXJHDRRASA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-2-3-4-13-5-7-15(8-6-13)25-16-11-14-9-10-18(12-16,23-14)26-17(24)19(20,21)22/h5-8,14,16,23H,2-4,9-12H2,1H3/t14-,16+,18+/m0/s1.
What are the key properties of [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
[(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 371.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S)-3-(4-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138597439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).