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

C11H18N2O3 — CID 7045789

IUPACmethyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1N[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C11H18N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h7-9,12H,2-6H2,1H3,(H,13,15)/t7-,8+,9+/m1/s1
InChIKeyDEMGBUNJXRLFLQ-VGMNWLOBSA-N
MW226.28 g/mol
LogP-0.05
Rot. Bonds2

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

methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate (PubChem CID 7045789) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
PubChem CID7045789
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1N[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C11H18N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h7-9,12H,2-6H2,1H3,(H,13,15)/t7-,8+,9+/m1/s1
InChIKeyDEMGBUNJXRLFLQ-VGMNWLOBSA-N
XLogP-0.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7298248
propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
CID 4690414
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide
CID 97183703
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
CID 97183717
methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
CID 30033551
methyl 2-[(3R,5aR,9aS)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
CID 124764118
(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 2029382
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 11883430
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
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
3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 4893042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate (CID 7045789) is methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate is COC(=O)C[C@@H]1N[C@@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
The InChIKey is DEMGBUNJXRLFLQ-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h7-9,12H,2-6H2,1H3,(H,13,15)/t7-,8+,9+/m1/s1.
What are the key properties of methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate?
methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate has a molecular weight of 226.28 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate is sourced from PubChem (CID 7045789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).