[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate

C21H24FN3O3 — CID 58557009

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
SMILESCOc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C21H24FN3O3/c1-27-19-6-5-15(12-23-19)20(24-17-4-2-3-16(22)11-17)21(26)28-18-13-25-9-7-14(18)8-10-25/h2-6,11-12,14,18,20,24H,7-10,13H2,1H3/t18-,20?/m0/s1
InChIKeyOCPDNIVCKWSGLM-LROBGIAVSA-N
MW385.44 g/mol
LogP3.02
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate (PubChem CID 58557009) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
PubChem CID58557009
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
SMILESCOc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C21H24FN3O3/c1-27-19-6-5-15(12-23-19)20(24-17-4-2-3-16(22)11-17)21(26)28-18-13-25-9-7-14(18)8-10-25/h2-6,11-12,14,18,20,24H,7-10,13H2,1H3/t18-,20?/m0/s1
InChIKeyOCPDNIVCKWSGLM-LROBGIAVSA-N
XLogP3.02
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

(4-Methoxy-phenyl)-carbamic acid (2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 44401680
methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate
CID 146165356
[4-(4-Fluorophenoxy)piperidin-1-YL](6-methoxypyridin-3-YL)acetic acid
CID 72911473
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxypyridin-3-yl)acetate;2,2,2-trifluoroacetate
CID 54764986
(2S)-4-methyl-N-[(2S)-1-(4-morpholin-4-ylanilino)butan-2-yl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxypyridin-3-yl)ethyl]amino]pentanamide
CID 57970406
(2S)-N-[(2S)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]butan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxypyridin-3-yl)ethyl]amino]pentanamide
CID 57970524
ethyl 1-[4-[[(2S)-2-[[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxypyridin-3-yl)ethyl]amino]pentanoyl]amino]butyl]amino]phenyl]piperidine-4-carboxylate
CID 57970584
(2S)-4-methyl-N-[(2S)-1-(4-morpholin-4-ylanilino)propan-2-yl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxypyridin-3-yl)ethyl]amino]pentanamide
CID 57970585
2-(3-Fluorophenylamino)-2-(6-methoxypyridin-3-yl)acetic acid
CID 58557019
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
CID 58557020
1-Azabicyclo[2.2.2]octan-3-yl 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
CID 67124887
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxypyridin-3-yl)acetate;2,2,2-trifluoroacetate
CID 87278766

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate (CID 58557009) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate is COc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2CN3CCC2CC3)cn1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The InChIKey is OCPDNIVCKWSGLM-LROBGIAVSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-27-19-6-5-15(12-23-19)20(24-17-4-2-3-16(22)11-17)21(26)28-18-13-25-9-7-14(18)8-10-25/h2-6,11-12,14,18,20,24H,7-10,13H2,1H3/t18-,20?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate has a molecular weight of 385.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate is sourced from PubChem (CID 58557009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).