[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

C18H20F3N2O2+ — CID 11943485

IUPAC[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESC#C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O2/c1-2-12-10-23-7-6-13(12)8-16(23)11-25-17(24)22-15-5-3-4-14(9-15)18(19,20)21/h1,3-5,9,12-13,16H,6-8,10-11H2,(H,22,24)/p+1/t12-,13-,16+/m0/s1
InChIKeyMLHSCWMZIGULLI-HEHGZKQESA-O
MW353.36 g/mol
LogP2.18
Rot. Bonds3

About [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11943485) has the molecular formula C18H20F3N2O2+ and a molecular weight of 353.36 g/mol. Its IUPAC name is [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11943485
Molecular FormulaC18H20F3N2O2+
Molecular Weight353.36 g/mol
Exact Mass353.15
IUPAC Name[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESC#C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O2/c1-2-12-10-23-7-6-13(12)8-16(23)11-25-17(24)22-15-5-3-4-14(9-15)18(19,20)21/h1,3-5,9,12-13,16H,6-8,10-11H2,(H,22,24)/p+1/t12-,13-,16+/m0/s1
InChIKeyMLHSCWMZIGULLI-HEHGZKQESA-O
XLogP2.18
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 11943485) is [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is C#C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MLHSCWMZIGULLI-HEHGZKQESA-O. The full InChI is InChI=1S/C18H19F3N2O2/c1-2-12-10-23-7-6-13(12)8-16(23)11-25-17(24)22-15-5-3-4-14(9-15)18(19,20)21/h1,3-5,9,12-13,16H,6-8,10-11H2,(H,22,24)/p+1/t12-,13-,16+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 353.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11943485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).