3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one

C17H23NO2 — CID 63770677

IUPAC3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H23NO2/c1-12-2-4-13(5-3-12)17(20)8-9-18-14-6-7-15(18)11-16(19)10-14/h2-5,14-16,19H,6-11H2,1H3
InChIKeyNVOVYTSNAQQRIF-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.56
Rot. Bonds4

About 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one

3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one (PubChem CID 63770677) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one
PubChem CID63770677
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H23NO2/c1-12-2-4-13(5-3-12)17(20)8-9-18-14-6-7-15(18)11-16(19)10-14/h2-5,14-16,19H,6-11H2,1H3
InChIKeyNVOVYTSNAQQRIF-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63768041
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
3-(4-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62613813
1-(4-methylphenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-one
CID 62612304
(1R,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-ol
CID 6946851
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
CID 21117704
1-(4-methylphenyl)-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612163
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 112628840
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 63764733
8-(3-methylbut-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 114448981
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one (CID 63770677) is 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCN2C3CCC2CC(O)C3)cc1.
What is the InChIKey of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is NVOVYTSNAQQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-2-4-13(5-3-12)17(20)8-9-18-14-6-7-15(18)11-16(19)10-14/h2-5,14-16,19H,6-11H2,1H3.
What are the key properties of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one?
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 63770677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).