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

C11H17NO3 — CID 54292248

IUPAC[(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate
SMILESCC(=O)OC1CC[C@H]2NC(=O)CC[C@H]2C1
InChIInChI=1S/C11H17NO3/c1-7(13)15-9-3-4-10-8(6-9)2-5-11(14)12-10/h8-10H,2-6H2,1H3,(H,12,14)/t8-,9?,10+/m0/s1
InChIKeyRYIKCXFEGZMJSQ-DJBFQZMMSA-N
MW211.26 g/mol
LogP1.00
Rot. Bonds1

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

[(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate (PubChem CID 54292248) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate
PubChem CID54292248
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate
SMILESCC(=O)OC1CC[C@H]2NC(=O)CC[C@H]2C1
InChIInChI=1S/C11H17NO3/c1-7(13)15-9-3-4-10-8(6-9)2-5-11(14)12-10/h8-10H,2-6H2,1H3,(H,12,14)/t8-,9?,10+/m0/s1
InChIKeyRYIKCXFEGZMJSQ-DJBFQZMMSA-N
XLogP1.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate?
The IUPAC name of [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate (CID 54292248) is [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate.
What is the SMILES notation for [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate?
The canonical SMILES for [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate is CC(=O)OC1CC[C@H]2NC(=O)CC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate?
The InChIKey is RYIKCXFEGZMJSQ-DJBFQZMMSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(13)15-9-3-4-10-8(6-9)2-5-11(14)12-10/h8-10H,2-6H2,1H3,(H,12,14)/t8-,9?,10+/m0/s1.
What are the key properties of [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate?
[(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate has a molecular weight of 211.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-6-yl] acetate is sourced from PubChem (CID 54292248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).