1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone

C20H25NO2 — CID 138989022

IUPAC1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1C2CCC1CC(=C1CCC1)C2
InChIInChI=1S/C20H25NO2/c1-23-19-8-3-2-5-15(19)13-20(22)21-17-9-10-18(21)12-16(11-17)14-6-4-7-14/h2-3,5,8,17-18H,4,6-7,9-13H2,1H3
InChIKeyJSTDUZRORGMZPG-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.87
Rot. Bonds3

About 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone

1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone (PubChem CID 138989022) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone
PubChem CID138989022
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1C2CCC1CC(=C1CCC1)C2
InChIInChI=1S/C20H25NO2/c1-23-19-8-3-2-5-15(19)13-20(22)21-17-9-10-18(21)12-16(11-17)14-6-4-7-14/h2-3,5,8,17-18H,4,6-7,9-13H2,1H3
InChIKeyJSTDUZRORGMZPG-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-1-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 126855369
2-(2-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 119103733
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 112533207
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
1-cyclobutyl-2-(2-methoxyphenyl)ethanone
CID 61079535
2-(2-methoxyphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 115997761
1-cyclopropyl-4-[2-(2-methoxyphenyl)acetyl]-3H-quinoxalin-2-one
CID 110713626
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone (CID 138989022) is 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1C2CCC1CC(=C1CCC1)C2.
What is the InChIKey of 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone?
The InChIKey is JSTDUZRORGMZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-23-19-8-3-2-5-15(19)13-20(22)21-17-9-10-18(21)12-16(11-17)14-6-4-7-14/h2-3,5,8,17-18H,4,6-7,9-13H2,1H3.
What are the key properties of 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone?
1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone has a molecular weight of 311.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 138989022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).