3-ethyl-3-azabicyclo[3.2.0]heptan-2-one

C8H13NO — CID 54039144

IUPAC3-ethyl-3-azabicyclo[3.2.0]heptan-2-one
SMILESCCN1CC2CCC2C1=O
InChIInChI=1S/C8H13NO/c1-2-9-5-6-3-4-7(6)8(9)10/h6-7H,2-5H2,1H3
InChIKeyLLCGOIURSWAZIV-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.87
Rot. Bonds1

About 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one

3-ethyl-3-azabicyclo[3.2.0]heptan-2-one (PubChem CID 54039144) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name3-ethyl-3-azabicyclo[3.2.0]heptan-2-one
PubChem CID54039144
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-ethyl-3-azabicyclo[3.2.0]heptan-2-one
SMILESCCN1CC2CCC2C1=O
InChIInChI=1S/C8H13NO/c1-2-9-5-6-3-4-7(6)8(9)10/h6-7H,2-5H2,1H3
InChIKeyLLCGOIURSWAZIV-UHFFFAOYSA-N
XLogP0.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

rac-(1R,5S)-3-azabicyclo[3.2.0]heptan-2-one
CID 124538074
3-Methyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 12501460
(1R,5S)-3,6,6,7,7-pentamethyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 164670624
3-Azabicyclo[3.2.0]heptan-2-one
CID 13039538
pyrrolidin-1-yl-[(1S,3R)-2,2,3-trimethylcyclobutyl]methanone
CID 58111062
pyrrolidin-1-yl-[(1R,3S)-2,2,3-trimethylcyclobutyl]methanone
CID 58111127
5-Tert-butyl-1-(cyclobutylmethyl)azepan-2-one
CID 59743731
1-Methyl-4-propylpyrrolidin-2-one
CID 67365436
1-(Cyclobutylmethyl)-5-ethylazepan-2-one
CID 68402051
Tert-butyl 2-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 68767935
tert-butyl (1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102196376
(1S)-3-azabicyclo[3.2.0]heptan-2-one
CID 144135812

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one?
The IUPAC name of 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one (CID 54039144) is 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one is CCN1CC2CCC2C1=O.
What is the InChIKey of 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one?
The InChIKey is LLCGOIURSWAZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-9-5-6-3-4-7(6)8(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one?
3-ethyl-3-azabicyclo[3.2.0]heptan-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-azabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 54039144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).