1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone

C12H21NO — CID 171418703

IUPAC1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone
SMILESCC(=O)N1CC2CC(C1)C2C(C)(C)C
InChIInChI=1S/C12H21NO/c1-8(14)13-6-9-5-10(7-13)11(9)12(2,3)4/h9-11H,5-7H2,1-4H3
InChIKeyMAOVMPRVVVEMOP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.15
Rot. Bonds

About 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone

1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone (PubChem CID 171418703) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone
PubChem CID171418703
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone
SMILESCC(=O)N1CC2CC(C1)C2C(C)(C)C
InChIInChI=1S/C12H21NO/c1-8(14)13-6-9-5-10(7-13)11(9)12(2,3)4/h9-11H,5-7H2,1-4H3
InChIKeyMAOVMPRVVVEMOP-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[9-(Trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]ethanone
CID 128283607
1,1'-(4,4'-Bipiperidine-1,1'-diyl)diethanone
CID 458610
3-Acetyl-3-azaspiro[5.5]undecane
CID 15132482
1-(2-Azaspiro[5.5]undecan-2-yl)ethanone
CID 18685206
6,6-Dimethyl-2-azabicyclo[3.1.1]heptane-2-carbaldehyde
CID 54187252
1-[(3S)-3-tert-butylpiperidin-1-yl]ethanone
CID 57564200
1-[(3R)-3-tert-butylpiperidin-1-yl]ethanone
CID 57564201
[1-(2-Methylpropyl)cyclobutyl]-piperidin-1-ylmethanone
CID 57700526
1-(2-Azaspiro[5.5]undecan-2-yl)-2-methylpropan-1-one
CID 57700648
1-[3-(2,2-Dimethylpropyl)piperidin-1-yl]propan-1-one
CID 58116629
1-(7-Azaspiro[3.5]nonan-7-yl)ethanone
CID 58117133
1-[3,3-Di(propan-2-yl)piperidin-1-yl]ethanone
CID 58745701

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
The IUPAC name of 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone (CID 171418703) is 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone.
What is the SMILES notation for 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
The canonical SMILES for 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone is CC(=O)N1CC2CC(C1)C2C(C)(C)C.
What is the InChIKey of 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
The InChIKey is MAOVMPRVVVEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8(14)13-6-9-5-10(7-13)11(9)12(2,3)4/h9-11H,5-7H2,1-4H3.
What are the key properties of 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-3-azabicyclo[3.1.1]heptan-3-yl)ethanone is sourced from PubChem (CID 171418703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).