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

C15H25N3O4 — CID 2969387

IUPACethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCCNC(=O)N1C(CC(=O)OCC)C(=O)NC2CCCCC21
InChIInChI=1S/C15H25N3O4/c1-3-16-15(21)18-11-8-6-5-7-10(11)17-14(20)12(18)9-13(19)22-4-2/h10-12H,3-9H2,1-2H3,(H,16,21)(H,17,20)
InChIKeySQEFPRNRXQHVOA-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.78
Rot. Bonds4

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

ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (PubChem CID 2969387) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
PubChem CID2969387
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nameethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCCNC(=O)N1C(CC(=O)OCC)C(=O)NC2CCCCC21
InChIInChI=1S/C15H25N3O4/c1-3-16-15(21)18-11-8-6-5-7-10(11)17-14(20)12(18)9-13(19)22-4-2/h10-12H,3-9H2,1-2H3,(H,16,21)(H,17,20)
InChIKeySQEFPRNRXQHVOA-UHFFFAOYSA-N
XLogP0.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate with MolForge

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Related Compounds

Methyl {1-[(ethylamino)carbonyl]-3-oxopiperazin-2-yl}acetate
CID 2954797
Methyl (3-oxodecahydroquinoxalin-2-yl)acetate
CID 2950726
Ethyl [1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 4889004
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-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
CID 944840
Methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate
CID 10364173
Methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate
CID 134915277
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 ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (CID 2969387) is ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is CCNC(=O)N1C(CC(=O)OCC)C(=O)NC2CCCCC21.
What is the InChIKey of ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The InChIKey is SQEFPRNRXQHVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-3-16-15(21)18-11-8-6-5-7-10(11)17-14(20)12(18)9-13(19)22-4-2/h10-12H,3-9H2,1-2H3,(H,16,21)(H,17,20).
What are the key properties of ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is sourced from PubChem (CID 2969387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).