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

C11H17FNO3+ — CID 91802958

IUPAC1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(F)OC(=O)[N+]1(C)C2CCC1CC(=O)C2
InChIInChI=1S/C11H17FNO3/c1-7(12)16-11(15)13(2)8-3-4-9(13)6-10(14)5-8/h7-9H,3-6H2,1-2H3/q+1
InChIKeyKOEDGYHHCRWTPV-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.78
Rot. Bonds1

About 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate

1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 91802958) has the molecular formula C11H17FNO3+ and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
PubChem CID91802958
Molecular FormulaC11H17FNO3+
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(F)OC(=O)[N+]1(C)C2CCC1CC(=O)C2
InChIInChI=1S/C11H17FNO3/c1-7(12)16-11(15)13(2)8-3-4-9(13)6-10(14)5-8/h7-9H,3-6H2,1-2H3/q+1
InChIKeyKOEDGYHHCRWTPV-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate (CID 91802958) is 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate is CC(F)OC(=O)[N+]1(C)C2CCC1CC(=O)C2.
What is the InChIKey of 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KOEDGYHHCRWTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FNO3/c1-7(12)16-11(15)13(2)8-3-4-9(13)6-10(14)5-8/h7-9H,3-6H2,1-2H3/q+1.
What are the key properties of 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate?
1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 91802958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).