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

C13H17F3N2O4 — CID 4893694

IUPACmethyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-22-10(19)6-9-11(20)17-7-4-2-3-5-8(7)18(9)12(21)13(14,15)16/h7-9H,2-6H2,1H3,(H,17,20)
InChIKeyUCBSJWIDZJVZOH-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.75
Rot. Bonds2

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

methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (PubChem CID 4893694) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
PubChem CID4893694
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Namemethyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-22-10(19)6-9-11(20)17-7-4-2-3-5-8(7)18(9)12(21)13(14,15)16/h7-9H,2-6H2,1H3,(H,17,20)
InChIKeyUCBSJWIDZJVZOH-UHFFFAOYSA-N
XLogP0.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-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 (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-[(2S)-3-oxo-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetate
CID 1533724
methyl 2-[(2R)-3-oxo-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetate
CID 1533725
Methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetate
CID 4859280
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 32119129
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 32119139
Methyl 2-[3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 47010478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (CID 4893694) is methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The InChIKey is UCBSJWIDZJVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-22-10(19)6-9-11(20)17-7-4-2-3-5-8(7)18(9)12(21)13(14,15)16/h7-9H,2-6H2,1H3,(H,17,20).
What are the key properties of methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate has a molecular weight of 322.28 g/mol, XLogP of 0.75, 2 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-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is sourced from PubChem (CID 4893694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).