2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one

C9H15NO2 — CID 126995610

IUPAC2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
SMILESCC(C)C(=O)N1C2COCC1C2
InChIInChI=1S/C9H15NO2/c1-6(2)9(11)10-7-3-8(10)5-12-4-7/h6-8H,3-5H2,1-2H3
InChIKeySCSGUOSPNSNSGD-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds1

About 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one

2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one (PubChem CID 126995610) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
PubChem CID126995610
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
SMILESCC(C)C(=O)N1C2COCC1C2
InChIInChI=1S/C9H15NO2/c1-6(2)9(11)10-7-3-8(10)5-12-4-7/h6-8H,3-5H2,1-2H3
InChIKeySCSGUOSPNSNSGD-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
CID 54261478
3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 176998783
2-bromo-3-methyl-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 164661059
2-amino-1-[(1R,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
CID 129498292
cyclopropyl-(7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 171574735
2-(methylamino)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
CID 121201228
2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one
CID 160985602
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 100963844
(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146571829
1-[2-(5-aminooxan-3-yl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 144608004
cyclopropyl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171939019
3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154014382

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one (CID 126995610) is 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one is CC(C)C(=O)N1C2COCC1C2.
What is the InChIKey of 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The InChIKey is SCSGUOSPNSNSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)9(11)10-7-3-8(10)5-12-4-7/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one?
2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one is sourced from PubChem (CID 126995610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).