2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H17Cl3F3NO4 — CID 11751859

IUPAC2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2C(=O)OCC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17Cl3F3NO4/c19-17(20,21)9-28-16(27)25-12-4-5-13(25)8-14(7-12)29-15(26)10-2-1-3-11(6-10)18(22,23)24/h1-3,6,12-14H,4-5,7-9H2/t12-,13+,14?
InChIKeyZMSJHKIEQCWLAJ-PBWFPOADSA-N
MW474.69 g/mol
LogP5.36
Rot. Bonds3

About 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11751859) has the molecular formula C18H17Cl3F3NO4 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11751859
Molecular FormulaC18H17Cl3F3NO4
Molecular Weight474.69 g/mol
Exact Mass473.02
IUPAC Name2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2C(=O)OCC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17Cl3F3NO4/c19-17(20,21)9-28-16(27)25-12-4-5-13(25)8-14(7-12)29-15(26)10-2-1-3-11(6-10)18(22,23)24/h1-3,6,12-14H,4-5,7-9H2/t12-,13+,14?
InChIKeyZMSJHKIEQCWLAJ-PBWFPOADSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
piperidin-4-yl 3-(trifluoromethyl)benzoate
CID 162771690
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 63762528
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate
CID 599330
1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 121186102
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
bromo 3-(trifluoromethyl)benzoate
CID 121344380
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11751859) is 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OC1C[C@H]2CC[C@@H](C1)N2C(=O)OCC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZMSJHKIEQCWLAJ-PBWFPOADSA-N. The full InChI is InChI=1S/C18H17Cl3F3NO4/c19-17(20,21)9-28-16(27)25-12-4-5-13(25)8-14(7-12)29-15(26)10-2-1-3-11(6-10)18(22,23)24/h1-3,6,12-14H,4-5,7-9H2/t12-,13+,14?.
What are the key properties of 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1S,5R)-3-[3-(trifluoromethyl)benzoyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11751859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).