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

C12H21ClN2O2 — CID 119803653

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CC2C3CCC(O3)C2C1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-7(13)4-12(15)14-5-8-9(6-14)11-3-2-10(8)16-11;/h7-11H,2-6,13H2,1H3;1H
InChIKeyIQXWYDZDPRMGPA-UHFFFAOYSA-N
MW260.76 g/mol
LogP0.78
Rot. Bonds2

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

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride (PubChem CID 119803653) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
PubChem CID119803653
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CC2C3CCC(O3)C2C1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-7(13)4-12(15)14-5-8-9(6-14)11-3-2-10(8)16-11;/h7-11H,2-6,13H2,1H3;1H
InChIKeyIQXWYDZDPRMGPA-UHFFFAOYSA-N
XLogP0.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 50.78
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-aminobutan-1-one;hydrochloride with MolForge

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Related Compounds

3-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-1-one;hydrochloride
CID 120874141
3-amino-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 66371606
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119803635
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
3-amino-1-(2-ethyl-6-methylmorpholin-4-yl)butan-1-one;hydrochloride
CID 119751436
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
3-amino-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)butan-1-one
CID 119899615
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-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119775893
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
N-[1-(3-aminobutanoyl)piperidin-3-yl]-2-methylpropanamide;hydrochloride
CID 119761594
3-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119715775

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-aminobutan-1-one;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride (CID 119803653) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-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-aminobutan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride is CC(N)CC(=O)N1CC2C3CCC(O3)C2C1.Cl.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride?
The InChIKey is IQXWYDZDPRMGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-7(13)4-12(15)14-5-8-9(6-14)11-3-2-10(8)16-11;/h7-11H,2-6,13H2,1H3;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 0.78, 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-aminobutan-1-one;hydrochloride is sourced from PubChem (CID 119803653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).