3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one

C9H16N2O — CID 165157963

IUPAC3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCC(C)N1CC2CCC(N2)C1=O
InChIInChI=1S/C9H16N2O/c1-6(2)11-5-7-3-4-8(10-7)9(11)12/h6-8,10H,3-5H2,1-2H3
InChIKeyPLUAAHULYCLCLZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.36
Rot. Bonds1

About 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one

3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 165157963) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID165157963
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCC(C)N1CC2CCC(N2)C1=O
InChIInChI=1S/C9H16N2O/c1-6(2)11-5-7-3-4-8(10-7)9(11)12/h6-8,10H,3-5H2,1-2H3
InChIKeyPLUAAHULYCLCLZ-UHFFFAOYSA-N
XLogP0.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-di(propan-2-yl)azetidin-2-one
CID 166023384
3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 146675589
3-fluoro-1-propan-2-ylpyrrolidin-2-one
CID 45088052
1,3-di(propan-2-yl)pyrrolidin-2-one;methane
CID 158114726
(4R)-4-cyclopropyl-1-propan-2-ylimidazolidin-2-one
CID 176750415
(3S)-3-methyl-1-propan-2-ylpiperazine-2,5-dione
CID 164760236
1,3,4-tri(propan-2-yl)pyrrolidin-2-one
CID 58977323
(3R)-3-(aminomethyl)-1-propan-2-ylpyrrolidin-2-one
CID 96680803
3-(2-methylpropyl)-1-propan-2-ylpyrrolidin-2-one
CID 67806097
(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one
CID 175616030
3-cyclopropyl-1-propan-2-ylpiperazine-2,5-dione
CID 64879421
2-ethyl-4,6-di(propan-2-yl)-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-d]pyrimidin-7-one
CID 176979246

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one (CID 165157963) is 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one is CC(C)N1CC2CCC(N2)C1=O.
What is the InChIKey of 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is PLUAAHULYCLCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6(2)11-5-7-3-4-8(10-7)9(11)12/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one?
3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 165157963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).