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

C22H25FN2O2 — CID 58556953

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate
SMILESCN(c1ccc(F)cc1)C(C(=O)O[C@H]1CN2CCC1CC2)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/t20-,21?/m0/s1
InChIKeyQGYPSTVVUBZLQQ-BGERDNNASA-N
MW368.45 g/mol
LogP3.64
Rot. Bonds5

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate (PubChem CID 58556953) 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-fluoro-N-methylanilino)-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate
PubChem CID58556953
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate
SMILESCN(c1ccc(F)cc1)C(C(=O)O[C@H]1CN2CCC1CC2)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/t20-,21?/m0/s1
InChIKeyQGYPSTVVUBZLQQ-BGERDNNASA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate (CID 58556953) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate is CN(c1ccc(F)cc1)C(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
The InChIKey is QGYPSTVVUBZLQQ-BGERDNNASA-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/t20-,21?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate?
[(3R)-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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoro-N-methylanilino)-2-phenylacetate is sourced from PubChem (CID 58556953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).