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

C11H18N2O3 — CID 2950726

IUPACmethyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
SMILESCOC(=O)CC1NC2CCCCC2NC1=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)
InChIKeyDEMGBUNJXRLFLQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.05
Rot. Bonds2

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

methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate (PubChem CID 2950726) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
PubChem CID2950726
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
SMILESCOC(=O)CC1NC2CCCCC2NC1=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)
InChIKeyDEMGBUNJXRLFLQ-UHFFFAOYSA-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-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate with MolForge

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Related Compounds

Methyl 1-(2-chloroacetyl)decahydro-3-oxo-2-quinoxalineacetate
CID 2772131
2-Quinoxalineacetic acid, 1-[(ethylamino)carbonyl]decahydro-3-oxo-, ethyl ester
CID 2969387
Methyl 2-[1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 2950779
Ethyl (3-oxodecahydroquinoxalin-2-yl)acetate
CID 2966520
Ethyl 2-(1-cyclohexyl-3-oxopiperazin-2-yl)acetate
CID 2997394
ethyl 2-[(2S)-1-cyclohexyl-3-oxopiperazin-2-yl]acetate
CID 1382907
Methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
CID 4893694
Methyl 2-(1-(cyclohexylcarbamoyl)-3-oxodecahydroquinoxalin-2-yl)acetate
CID 2954703
(3-Oxo-decahydro-quinoxalin-2-yl)-acetic acid
CID 3157163
Methyl 2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 45851511
methyl 4-oxo-4-(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)butanoate
CID 50953138
methyl 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 1288811

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate (CID 2950726) is methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate is COC(=O)CC1NC2CCCCC2NC1=O.
What is the InChIKey of methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
The InChIKey is DEMGBUNJXRLFLQ-UHFFFAOYSA-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).
What are the key properties of methyl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate?
methyl 2-(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-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate is sourced from PubChem (CID 2950726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).