2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone

C12H21FN3O2+ — CID 72722533

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone
SMILESO=C(C(F)[N+]12CCN(CC1)CC2)N1CCOCC1
InChIInChI=1S/C12H21FN3O2/c13-11(12(17)15-4-9-18-10-5-15)16-6-1-14(2-7-16)3-8-16/h11H,1-10H2/q+1
InChIKeyCVXNJUYLYQYZAL-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.71
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone (PubChem CID 72722533) has the molecular formula C12H21FN3O2+ and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone
PubChem CID72722533
Molecular FormulaC12H21FN3O2+
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone
SMILESO=C(C(F)[N+]12CCN(CC1)CC2)N1CCOCC1
InChIInChI=1S/C12H21FN3O2/c13-11(12(17)15-4-9-18-10-5-15)16-6-1-14(2-7-16)3-8-16/h11H,1-10H2/q+1
InChIKeyCVXNJUYLYQYZAL-UHFFFAOYSA-N
XLogP-0.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone (CID 72722533) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone is O=C(C(F)[N+]12CCN(CC1)CC2)N1CCOCC1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone?
The InChIKey is CVXNJUYLYQYZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN3O2/c13-11(12(17)15-4-9-18-10-5-15)16-6-1-14(2-7-16)3-8-16/h11H,1-10H2/q+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone has a molecular weight of 258.32 g/mol, XLogP of -0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2-fluoro-1-morpholin-4-ylethanone is sourced from PubChem (CID 72722533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).