(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate

C16H20NO3+ — CID 118460725

IUPAC(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate
SMILESO=COC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2
InChIInChI=1S/C16H20NO3/c18-12-20-16-11-17(8-6-14(16)7-9-17)10-15(19)13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2/q+1
InChIKeyXZHAUHHPEQRMHJ-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.65
Rot. Bonds5

About (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate (PubChem CID 118460725) has the molecular formula C16H20NO3+ and a molecular weight of 274.34 g/mol. Its IUPAC name is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate.

Molecular Properties

Compound Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate
PubChem CID118460725
Molecular FormulaC16H20NO3+
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate
SMILESO=COC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2
InChIInChI=1S/C16H20NO3/c18-12-20-16-11-17(8-6-14(16)7-9-17)10-15(19)13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2/q+1
InChIKeyXZHAUHHPEQRMHJ-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
CID 87463870
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate
CID 46841667
3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
CID 87461586
methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
CID 118020943
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate
CID 71616321
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
CID 59401179
4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
CID 118020827
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride
CID 86688906
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide
CID 87463403
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
CID 59401141
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209

Frequently Asked Questions

What is the IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate?
The IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate (CID 118460725) is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate.
What is the SMILES notation for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate?
The canonical SMILES for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate is O=COC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.
What is the InChIKey of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate?
The InChIKey is XZHAUHHPEQRMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO3/c18-12-20-16-11-17(8-6-14(16)7-9-17)10-15(19)13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2/q+1.
What are the key properties of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate?
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate has a molecular weight of 274.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate is sourced from PubChem (CID 118460725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).