2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one

C14H17NO2 — CID 54072038

IUPAC2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(N2C(=O)C3CCC2CC3)cc1
InChIInChI=1S/C14H17NO2/c1-17-13-8-6-12(7-9-13)15-11-4-2-10(3-5-11)14(15)16/h6-11H,2-5H2,1H3
InChIKeyMHCVEOSWSKQKTA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.60
Rot. Bonds2

About 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one

2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 54072038) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
PubChem CID54072038
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(N2C(=O)C3CCC2CC3)cc1
InChIInChI=1S/C14H17NO2/c1-17-13-8-6-12(7-9-13)15-11-4-2-10(3-5-11)14(15)16/h6-11H,2-5H2,1H3
InChIKeyMHCVEOSWSKQKTA-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(1S,5S)-6-(4-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonan-2-one
CID 68558737
(3S,4S)-4-cyclohexyl-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11054921
(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 135008390
(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 46184062
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
1-cyclopropyl-3-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 60836616
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
4-cyclohexyl-1-(4-methoxyphenyl)azetidin-2-one
CID 10999789
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one (CID 54072038) is 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one is COc1ccc(N2C(=O)C3CCC2CC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one?
The InChIKey is MHCVEOSWSKQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-13-8-6-12(7-9-13)15-11-4-2-10(3-5-11)14(15)16/h6-11H,2-5H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one?
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 54072038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).