(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one

C13H24N2O2 — CID 81104086

IUPAC(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one
SMILESCC[C@@H](N)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H24N2O2/c1-2-11(14)12(16)15-8-7-13(17)6-4-3-5-10(13)9-15/h10-11,17H,2-9,14H2,1H3/t10?,11-,13?/m1/s1
InChIKeyFTVUQRRHAXFHPY-QWKFWESOSA-N
MW240.35 g/mol
LogP0.88
Rot. Bonds2

About (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one

(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one (PubChem CID 81104086) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one.

Molecular Properties

Compound Name(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one
PubChem CID81104086
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one
SMILESCC[C@@H](N)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H24N2O2/c1-2-11(14)12(16)15-8-7-13(17)6-4-3-5-10(13)9-15/h10-11,17H,2-9,14H2,1H3/t10?,11-,13?/m1/s1
InChIKeyFTVUQRRHAXFHPY-QWKFWESOSA-N
XLogP0.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one with MolForge

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Related Compounds

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one
CID 81097751
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one
CID 81098154
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107032961
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 81096502
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone
CID 136534362
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one
CID 109479363
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
CID 81103680
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-aminoacetamide
CID 81103155
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one?
The IUPAC name of (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one (CID 81104086) is (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one.
What is the SMILES notation for (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one?
The canonical SMILES for (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one is CC[C@@H](N)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one?
The InChIKey is FTVUQRRHAXFHPY-QWKFWESOSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-2-11(14)12(16)15-8-7-13(17)6-4-3-5-10(13)9-15/h10-11,17H,2-9,14H2,1H3/t10?,11-,13?/m1/s1.
What are the key properties of (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one?
(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one has a molecular weight of 240.35 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one is sourced from PubChem (CID 81104086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).