1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate

C18H22INO2 — CID 54225717

IUPAC1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
SMILESO=C(OC1CN2CCC1CC2)C(CC=CI)c1ccccc1
InChIInChI=1S/C18H22INO2/c19-10-4-7-16(14-5-2-1-3-6-14)18(21)22-17-13-20-11-8-15(17)9-12-20/h1-6,10,15-17H,7-9,11-13H2
InChIKeyQFSHRDJVUWZKQX-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.75
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate

1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate (PubChem CID 54225717) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
PubChem CID54225717
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
SMILESO=C(OC1CN2CCC1CC2)C(CC=CI)c1ccccc1
InChIInChI=1S/C18H22INO2/c19-10-4-7-16(14-5-2-1-3-6-14)18(21)22-17-13-20-11-8-15(17)9-12-20/h1-6,10,15-17H,7-9,11-13H2
InChIKeyQFSHRDJVUWZKQX-UHFFFAOYSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
CID 91369986
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
CID 70651732
1-azabicyclo[2.2.2]octan-3-yl 2-(N-ethylanilino)-2-phenylacetate
CID 90917498
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 59401102
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate (CID 54225717) is 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate is O=C(OC1CN2CCC1CC2)C(CC=CI)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate?
The InChIKey is QFSHRDJVUWZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO2/c19-10-4-7-16(14-5-2-1-3-6-14)18(21)22-17-13-20-11-8-15(17)9-12-20/h1-6,10,15-17H,7-9,11-13H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate?
1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate has a molecular weight of 411.28 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate is sourced from PubChem (CID 54225717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).