1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one

C16H21NO2 — CID 66391753

IUPAC1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C16H21NO2/c1-11-3-5-13(6-4-11)16(18)12(2)17-9-14-7-8-15(10-17)19-14/h3-6,12,14-15H,7-10H2,1-2H3
InChIKeyOSRQYGJSCOJZEZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds3

About 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one

1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 66391753) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
PubChem CID66391753
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C16H21NO2/c1-11-3-5-13(6-4-11)16(18)12(2)17-9-14-7-8-15(10-17)19-14/h3-6,12,14-15H,7-10H2,1-2H3
InChIKeyOSRQYGJSCOJZEZ-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxypiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62035237
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-methylphenyl)propan-1-one
CID 79943973
1-(4-aminophenyl)-2-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 82256494
(4-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171950826
4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
CID 65366728
N-methyl-1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-amine
CID 66393061
1-(4-methylphenyl)-2-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114594148
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one
CID 82750049
1-(4-methylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634280
1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114538607
1-(3,4-difluorophenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 104959387
2-(5-ethyl-2-methylmorpholin-4-yl)-1-(4-methylphenyl)propan-1-one
CID 60680544

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 66391753) is 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one is Cc1ccc(C(=O)C(C)N2CC3CCC(C2)O3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
The InChIKey is OSRQYGJSCOJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-3-5-13(6-4-11)16(18)12(2)17-9-14-7-8-15(10-17)19-14/h3-6,12,14-15H,7-10H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 66391753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).