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

C12H20N2O3 — CID 7298248

IUPACethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1N[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C12H20N2O3/c1-2-17-11(15)7-10-12(16)14-9-6-4-3-5-8(9)13-10/h8-10,13H,2-7H2,1H3,(H,14,16)/t8-,9+,10-/m1/s1
InChIKeyBEOQFUFLSAJYLX-KXUCPTDWSA-N
MW240.30 g/mol
LogP0.34
Rot. Bonds3

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

ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate (PubChem CID 7298248) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
PubChem CID7298248
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1N[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C12H20N2O3/c1-2-17-11(15)7-10-12(16)14-9-6-4-3-5-8(9)13-10/h8-10,13H,2-7H2,1H3,(H,14,16)/t8-,9+,10-/m1/s1
InChIKeyBEOQFUFLSAJYLX-KXUCPTDWSA-N
XLogP0.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2R,4aS,8aR)-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

Related Compounds

methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7045789
3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 4893042
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
ethyl 2-[(2R)-3-oxopiperazin-2-yl]acetate
CID 730145
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 41385171
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 6546718
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7325356
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(4-ethyl-3-oxopiperazin-2-yl)acetate
CID 110282529
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
CID 162684709
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dichlorophenyl)acetamide
CID 40975642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate (CID 7298248) is ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate is CCOC(=O)C[C@H]1N[C@@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
The InChIKey is BEOQFUFLSAJYLX-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-17-11(15)7-10-12(16)14-9-6-4-3-5-8(9)13-10/h8-10,13H,2-7H2,1H3,(H,14,16)/t8-,9+,10-/m1/s1.
What are the key properties of ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate is sourced from PubChem (CID 7298248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).