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

C15H15ClF3NO3 — CID 138597457

IUPAC[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@]12CC[C@@H](C[C@@H](Oc3ccc(Cl)cc3)C1)N2)C(F)(F)F
InChIInChI=1S/C15H15ClF3NO3/c16-9-1-3-11(4-2-9)22-12-7-10-5-6-14(8-12,20-10)23-13(21)15(17,18)19/h1-4,10,12,20H,5-8H2/t10-,12+,14+/m0/s1
InChIKeyAYTZKPLXAONESC-ZKYQVNSYSA-N
MW349.74 g/mol
LogP3.43
Rot. Bonds3

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

[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 138597457) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
PubChem CID138597457
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Name[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@]12CC[C@@H](C[C@@H](Oc3ccc(Cl)cc3)C1)N2)C(F)(F)F
InChIInChI=1S/C15H15ClF3NO3/c16-9-1-3-11(4-2-9)22-12-7-10-5-6-14(8-12,20-10)23-13(21)15(17,18)19/h1-4,10,12,20H,5-8H2/t10-,12+,14+/m0/s1
InChIKeyAYTZKPLXAONESC-ZKYQVNSYSA-N
XLogP3.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3R,5S)-3-(4-chlorophenoxy)-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-butylphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
CID 138597439
(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 138597456
bis[3-(4-chlorophenoxy)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] oxalate
CID 66933162
3-(4-chlorophenoxy)cyclobutane-1-carboxylic acid
CID 170716508
(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate
CID 123933976
3-(4-chlorophenoxy)cyclohexan-1-ol
CID 123350797
4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid
CID 138597318
[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 126642308
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
4-(4-chlorophenoxy)cyclohexan-1-one
CID 58923771
[3-(4-chlorophenoxy)cyclobutyl]methylcarbamic acid
CID 118113368

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate (CID 138597457) is [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate is O=C(O[C@]12CC[C@@H](C[C@@H](Oc3ccc(Cl)cc3)C1)N2)C(F)(F)F.
What is the InChIKey of [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AYTZKPLXAONESC-ZKYQVNSYSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c16-9-1-3-11(4-2-9)22-12-7-10-5-6-14(8-12,20-10)23-13(21)15(17,18)19/h1-4,10,12,20H,5-8H2/t10-,12+,14+/m0/s1.
What are the key properties of [(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
[(1R,3R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 349.74 g/mol, XLogP of 3.43, 3 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-chlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138597457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).