propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate

C13H22N2O3 — CID 4690414

IUPACpropan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
SMILESCC(C)OC(=O)CC1NC2CCCCC2NC1=O
InChIInChI=1S/C13H22N2O3/c1-8(2)18-12(16)7-11-13(17)15-10-6-4-3-5-9(10)14-11/h8-11,14H,3-7H2,1-2H3,(H,15,17)
InChIKeyZONDAFXFVFSORE-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.73
Rot. Bonds3

About propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate

propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate (PubChem CID 4690414) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
PubChem CID4690414
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namepropan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
SMILESCC(C)OC(=O)CC1NC2CCCCC2NC1=O
InChIInChI=1S/C13H22N2O3/c1-8(2)18-12(16)7-11-13(17)15-10-6-4-3-5-9(10)14-11/h8-11,14H,3-7H2,1-2H3,(H,15,17)
InChIKeyZONDAFXFVFSORE-UHFFFAOYSA-N
XLogP0.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate (CID 4690414) is propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate is CC(C)OC(=O)CC1NC2CCCCC2NC1=O.
What is the InChIKey of propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
The InChIKey is ZONDAFXFVFSORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(2)18-12(16)7-11-13(17)15-10-6-4-3-5-9(10)14-11/h8-11,14H,3-7H2,1-2H3,(H,15,17).
What are the key properties of propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate has a molecular weight of 254.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate is sourced from PubChem (CID 4690414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).