1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone

C13H23NO2 — CID 95358475

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C13H23NO2/c1-2-16-10-13(15)14-8-7-11-5-3-4-6-12(11)9-14/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyGVDJELHYHDPRMT-RYUDHWBXSA-N
MW225.33 g/mol
LogP2.06
Rot. Bonds3

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone (PubChem CID 95358475) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
PubChem CID95358475
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C13H23NO2/c1-2-16-10-13(15)14-8-7-11-5-3-4-6-12(11)9-14/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyGVDJELHYHDPRMT-RYUDHWBXSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone with MolForge

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Related Compounds

2-ethoxy-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509876
1-[3-(diethylamino)pyrrolidin-1-yl]-2-ethoxyethanone
CID 64592292
2-ethoxy-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391718
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
2-ethoxy-1-(4-methylazepan-1-yl)ethanone
CID 62046305
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
ethane;2-ethoxy-1-[4-[1-(1-propylazetidine-3-carbonyl)piperidin-4-yl]piperidin-1-yl]ethanone
CID 166466914
2-ethoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999570
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone (CID 95358475) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone is CCOCC(=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone?
The InChIKey is GVDJELHYHDPRMT-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-16-10-13(15)14-8-7-11-5-3-4-6-12(11)9-14/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone has a molecular weight of 225.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone is sourced from PubChem (CID 95358475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).