3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one

C12H21NO2 — CID 90142567

IUPAC3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO2/c1-12(2,3)6-11(14)13-7-9-4-5-10(8-13)15-9/h9-10H,4-8H2,1-3H3
InChIKeyKQYXKRYUABWWOD-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.81
Rot. Bonds1

About 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one

3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one (PubChem CID 90142567) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
PubChem CID90142567
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO2/c1-12(2,3)6-11(14)13-7-9-4-5-10(8-13)15-9/h9-10H,4-8H2,1-3H3
InChIKeyKQYXKRYUABWWOD-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one (CID 90142567) is 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one is CC(C)(C)CC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one?
The InChIKey is KQYXKRYUABWWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)6-11(14)13-7-9-4-5-10(8-13)15-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one?
3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one is sourced from PubChem (CID 90142567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).