1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride

C11H19ClN2O2 — CID 119335042

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C11H18N2O2.ClH/c12-4-3-11(14)13-5-7-8(6-13)10-2-1-9(7)15-10;/h7-10H,1-6,12H2;1H
InChIKeyGBYTYXTWBAOXIR-UHFFFAOYSA-N
MW246.74 g/mol
LogP0.39
Rot. Bonds2

About 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride (PubChem CID 119335042) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
PubChem CID119335042
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C11H18N2O2.ClH/c12-4-3-11(14)13-5-7-8(6-13)10-2-1-9(7)15-10;/h7-10H,1-6,12H2;1H
InChIKeyGBYTYXTWBAOXIR-UHFFFAOYSA-N
XLogP0.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride with MolForge

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride
CID 119803619
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
CID 119803653
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119803635
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 53409663
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride
CID 119803643
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
3-amino-1-(2-ethyl-6-methylmorpholin-4-yl)propan-1-one
CID 119304810
1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
CID 129494748
3-amino-1-(3-iodopyrrolidin-1-yl)propan-1-one
CID 121327609
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
CID 119803631

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride (CID 119335042) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride is Cl.NCCC(=O)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride?
The InChIKey is GBYTYXTWBAOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.ClH/c12-4-3-11(14)13-5-7-8(6-13)10-2-1-9(7)15-10;/h7-10H,1-6,12H2;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride has a molecular weight of 246.74 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride is sourced from PubChem (CID 119335042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).