2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate

C11H17FNO3+ — CID 90892508

IUPAC2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILESC[N+]1(C(=O)OCCF)C2CCC1CC(=O)C2
InChIInChI=1S/C11H17FNO3/c1-13(11(15)16-5-4-12)8-2-3-9(13)7-10(14)6-8/h8-9H,2-7H2,1H3/q+1
InChIKeyHYIVDZQYGOKQAA-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.43
Rot. Bonds2

About 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate

2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90892508) has the molecular formula C11H17FNO3+ and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90892508
Molecular FormulaC11H17FNO3+
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILESC[N+]1(C(=O)OCCF)C2CCC1CC(=O)C2
InChIInChI=1S/C11H17FNO3/c1-13(11(15)16-5-4-12)8-2-3-9(13)7-10(14)6-8/h8-9H,2-7H2,1H3/q+1
InChIKeyHYIVDZQYGOKQAA-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 2794767
Ethyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 401882
Tert-butyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112758291
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11085185
1-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 91802958
Methyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 21487037
Ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 22601514
tert-butyl (5R)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 122235863
Ethyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 5249619
(1,1,1-Trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70983484
8-(2-Fluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 89147190
rel-Tert-butyl (1R,2S,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290118

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate (CID 90892508) is 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate is C[N+]1(C(=O)OCCF)C2CCC1CC(=O)C2.
What is the InChIKey of 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HYIVDZQYGOKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FNO3/c1-13(11(15)16-5-4-12)8-2-3-9(13)7-10(14)6-8/h8-9H,2-7H2,1H3/q+1.
What are the key properties of 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90892508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).