1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone

C13H15NO2 — CID 84785307

IUPAC1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CC(C2)O3)cc1
InChIInChI=1S/C13H15NO2/c1-9(15)10-2-4-11(5-3-10)14-7-12-6-13(8-14)16-12/h2-5,12-13H,6-8H2,1H3
InChIKeyOLJMBDZPCIMQBN-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.87
Rot. Bonds2

About 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone

1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone (PubChem CID 84785307) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
PubChem CID84785307
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CC(C2)O3)cc1
InChIInChI=1S/C13H15NO2/c1-9(15)10-2-4-11(5-3-10)14-7-12-6-13(8-14)16-12/h2-5,12-13H,6-8H2,1H3
InChIKeyOLJMBDZPCIMQBN-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793805
1-[4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]phenyl]ethanone
CID 102933196
2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
CID 84795976
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
(5R)-3-(4-acetylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 15591327
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide
CID 66369887
1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 114218460
1-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112625956
1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
CID 115034874
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone (CID 84785307) is 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone is CC(=O)c1ccc(N2CC3CC(C2)O3)cc1.
What is the InChIKey of 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
The InChIKey is OLJMBDZPCIMQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(15)10-2-4-11(5-3-10)14-7-12-6-13(8-14)16-12/h2-5,12-13H,6-8H2,1H3.
What are the key properties of 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone?
1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone has a molecular weight of 217.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone is sourced from PubChem (CID 84785307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).