[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate

C22H25FN2O2 — CID 59401102

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H25FN2O2/c23-19-8-6-16(7-9-19)14-24-21(18-4-2-1-3-5-18)22(26)27-20-15-25-12-10-17(20)11-13-25/h1-9,17,20-21,24H,10-15H2/t20-,21?/m0/s1
InChIKeyWKGODYPLBLQBMW-BGERDNNASA-N
MW368.45 g/mol
LogP3.29
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate (PubChem CID 59401102) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
PubChem CID59401102
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H25FN2O2/c23-19-8-6-16(7-9-19)14-24-21(18-4-2-1-3-5-18)22(26)27-20-15-25-12-10-17(20)11-13-25/h1-9,17,20-21,24H,10-15H2/t20-,21?/m0/s1
InChIKeyWKGODYPLBLQBMW-BGERDNNASA-N
XLogP3.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid
CID 134280156
[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] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
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-anilino-2-(3-fluorophenyl)acetate
CID 67124894
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate
CID 67124835
[(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-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate (CID 59401102) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate is O=C(O[C@H]1CN2CCC1CC2)C(NCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate?
The InChIKey is WKGODYPLBLQBMW-BGERDNNASA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-19-8-6-16(7-9-19)14-24-21(18-4-2-1-3-5-18)22(26)27-20-15-25-12-10-17(20)11-13-25/h1-9,17,20-21,24H,10-15H2/t20-,21?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate has a molecular weight of 368.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate is sourced from PubChem (CID 59401102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).