[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate

C11H19NO2 — CID 11879366

IUPAC[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCN[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H19NO2/c1-8(13)14-11-6-7-12-10-5-3-2-4-9(10)11/h9-12H,2-7H2,1H3/t9-,10+,11+/m0/s1
InChIKeySHFBAWQUGPGEAL-HBNTYKKESA-N
MW197.28 g/mol
LogP1.47
Rot. Bonds1

About [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate

[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate (PubChem CID 11879366) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate
PubChem CID11879366
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCN[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H19NO2/c1-8(13)14-11-6-7-12-10-5-3-2-4-9(10)11/h9-12H,2-7H2,1H3/t9-,10+,11+/m0/s1
InChIKeySHFBAWQUGPGEAL-HBNTYKKESA-N
XLogP1.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate?
The IUPAC name of [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate (CID 11879366) is [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate.
What is the SMILES notation for [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate?
The canonical SMILES for [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate is CC(=O)O[C@@H]1CCN[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate?
The InChIKey is SHFBAWQUGPGEAL-HBNTYKKESA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(13)14-11-6-7-12-10-5-3-2-4-9(10)11/h9-12H,2-7H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate?
[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate has a molecular weight of 197.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate is sourced from PubChem (CID 11879366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).