methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate

C22H23NO3 — CID 54348412

IUPACmethyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccccc2)C2C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C22H23NO3/c1-26-22(25)18-9-7-16(8-10-18)19(15-5-3-2-4-6-15)20-21(24)17-11-13-23(20)14-12-17/h2-10,17,19-20H,11-14H2,1H3
InChIKeyUDXYTGJOJPXXNU-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate

methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate (PubChem CID 54348412) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
PubChem CID54348412
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccccc2)C2C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C22H23NO3/c1-26-22(25)18-9-7-16(8-10-18)19(15-5-3-2-4-6-15)20-21(24)17-11-13-23(20)14-12-17/h2-10,17,19-20H,11-14H2,1H3
InChIKeyUDXYTGJOJPXXNU-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate with MolForge

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Related Compounds

(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 129404690
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 20762194
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948
(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 54299273
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
CID 129404975
methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate
CID 59764913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate (CID 54348412) is methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate is COC(=O)c1ccc(C(c2ccccc2)C2C(=O)C3CCN2CC3)cc1.
What is the InChIKey of methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate?
The InChIKey is UDXYTGJOJPXXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-22(25)18-9-7-16(8-10-18)19(15-5-3-2-4-6-15)20-21(24)17-11-13-23(20)14-12-17/h2-10,17,19-20H,11-14H2,1H3.
What are the key properties of methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate?
methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate has a molecular weight of 349.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate is sourced from PubChem (CID 54348412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).