1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate

C22H25FN2O2 — CID 67124835

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate
SMILESCN(c1ccc(F)cc1)C(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C22H25FN2O2/c1-24(19-9-7-18(23)8-10-19)21(17-5-3-2-4-6-17)22(26)27-20-15-25-13-11-16(20)12-14-25/h2-10,16,20-21H,11-15H2,1H3
InChIKeyQGYPSTVVUBZLQQ-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.64
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate (PubChem CID 67124835) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate
PubChem CID67124835
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate
SMILESCN(c1ccc(F)cc1)C(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C22H25FN2O2/c1-24(19-9-7-18(23)8-10-19)21(17-5-3-2-4-6-17)22(26)27-20-15-25-13-11-16(20)12-14-25/h2-10,16,20-21H,11-15H2,1H3
InChIKeyQGYPSTVVUBZLQQ-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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] (2S)-2-phenylpropanoate
CID 144638538
[(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] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 59401102
[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium
CID 91535286
[(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 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate (CID 67124835) is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate is CN(c1ccc(F)cc1)C(C(=O)OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
The InChIKey is QGYPSTVVUBZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-24(19-9-7-18(23)8-10-19)21(17-5-3-2-4-6-17)22(26)27-20-15-25-13-11-16(20)12-14-25/h2-10,16,20-21H,11-15H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate has a molecular weight of 368.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate is sourced from PubChem (CID 67124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).