methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate

C14H22N2O4 — CID 4973040

IUPACmethyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate
SMILESCCC(=O)N1C(CC(=O)OC)C(=O)NC2CCCCC21
InChIInChI=1S/C14H22N2O4/c1-3-12(17)16-10-7-5-4-6-9(10)15-14(19)11(16)8-13(18)20-2/h9-11H,3-8H2,1-2H3,(H,15,19)
InChIKeyIQKGVOGPDGTEAE-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.60
Rot. Bonds3

About methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate

methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate (PubChem CID 4973040) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate
PubChem CID4973040
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate
SMILESCCC(=O)N1C(CC(=O)OC)C(=O)NC2CCCCC21
InChIInChI=1S/C14H22N2O4/c1-3-12(17)16-10-7-5-4-6-9(10)15-14(19)11(16)8-13(18)20-2/h9-11H,3-8H2,1-2H3,(H,15,19)
InChIKeyIQKGVOGPDGTEAE-UHFFFAOYSA-N
XLogP0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate with MolForge

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Related Compounds

Methyl 1-(2-chloroacetyl)decahydro-3-oxo-2-quinoxalineacetate
CID 2772131
Methyl (3-oxodecahydroquinoxalin-2-yl)acetate
CID 2950726
2-Quinoxalineacetic acid, 1-[(ethylamino)carbonyl]decahydro-3-oxo-, ethyl ester
CID 2969387
Ethyl [1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 4889004
Methyl 2-[1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 2950779
Methyl 2-(3-oxo-1-propanoylpiperazin-2-yl)acetate
CID 2959122
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-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
CID 946789
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate (CID 4973040) is methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate is CCC(=O)N1C(CC(=O)OC)C(=O)NC2CCCCC21.
What is the InChIKey of methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate?
The InChIKey is IQKGVOGPDGTEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-12(17)16-10-7-5-4-6-9(10)15-14(19)11(16)8-13(18)20-2/h9-11H,3-8H2,1-2H3,(H,15,19).
What are the key properties of methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate?
methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate has a molecular weight of 282.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)acetate is sourced from PubChem (CID 4973040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).