2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

C16H21NO3 — CID 84612534

IUPAC2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-3-17-11-5-6-12(14(19)9-11)16(17)10-4-7-13(18)15(8-10)20-2/h4,7-8,11-12,16,18H,3,5-6,9H2,1-2H3
InChIKeyUIYODEMZVLLUPD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.52
Rot. Bonds3

About 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612534) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612534
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-3-17-11-5-6-12(14(19)9-11)16(17)10-4-7-13(18)15(8-10)20-2/h4,7-8,11-12,16,18H,3,5-6,9H2,1-2H3
InChIKeyUIYODEMZVLLUPD-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
CID 84612545
3-(3-amino-5-ethoxy-4-methoxyphenyl)-2-ethyl-2-azabicyclo[2.2.2]octan-5-one
CID 84612529
3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612600
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
CID 84612579
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 129373304
(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 26914550
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 11877059
(4S,4aS,5S,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 11874140
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612534) is 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is CCN1C2CCC(C(=O)C2)C1c1ccc(O)c(OC)c1.
What is the InChIKey of 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is UIYODEMZVLLUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-17-11-5-6-12(14(19)9-11)16(17)10-4-7-13(18)15(8-10)20-2/h4,7-8,11-12,16,18H,3,5-6,9H2,1-2H3.
What are the key properties of 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 275.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).