4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid

C14H22N2O4 — CID 1132886

IUPAC4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid
SMILESCC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-14(2)13(20)15-9-5-3-4-6-10(9)16(14)11(17)7-8-12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)/t9-,10-/m1/s1
InChIKeyNIMOMOXLUIGLOQ-NXEZZACHSA-N
MW282.34 g/mol
LogP0.90
Rot. Bonds3

About 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid

4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid (PubChem CID 1132886) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid
PubChem CID1132886
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid
SMILESCC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-14(2)13(20)15-9-5-3-4-6-10(9)16(14)11(17)7-8-12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)/t9-,10-/m1/s1
InChIKeyNIMOMOXLUIGLOQ-NXEZZACHSA-N
XLogP0.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate
CID 6969809
3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
CID 46972569
2-[2-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-2-oxoethyl]-5-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 92582891
4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66083698
4-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 129371127
4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid
CID 98119877
(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 10880685
3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 67986591
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid (CID 1132886) is 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid is CC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid?
The InChIKey is NIMOMOXLUIGLOQ-NXEZZACHSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2)13(20)15-9-5-3-4-6-10(9)16(14)11(17)7-8-12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)/t9-,10-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid?
4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).