3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one

C13H23NO — CID 85280071

IUPAC3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one
SMILESCC(C)C(=O)CC1CC2CCC(C1)N2C
InChIInChI=1S/C13H23NO/c1-9(2)13(15)8-10-6-11-4-5-12(7-10)14(11)3/h9-12H,4-8H2,1-3H3
InChIKeyJBHXRRUSSKHHEE-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.47
Rot. Bonds3

About 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one

3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one (PubChem CID 85280071) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one
PubChem CID85280071
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one
SMILESCC(C)C(=O)CC1CC2CCC(C1)N2C
InChIInChI=1S/C13H23NO/c1-9(2)13(15)8-10-6-11-4-5-12(7-10)14(11)3/h9-12H,4-8H2,1-3H3
InChIKeyJBHXRRUSSKHHEE-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one (CID 85280071) is 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one is CC(C)C(=O)CC1CC2CCC(C1)N2C.
What is the InChIKey of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one?
The InChIKey is JBHXRRUSSKHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-9(2)13(15)8-10-6-11-4-5-12(7-10)14(11)3/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one?
3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one has a molecular weight of 209.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-2-one is sourced from PubChem (CID 85280071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).