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

C14H21N2O4- — CID 6969809

IUPAC4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate
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)/p-1/t9-,10+/m1/s1
InChIKeyNIMOMOXLUIGLOQ-ZJUUUORDSA-M
MW281.33 g/mol
LogP-0.44
Rot. Bonds3

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

4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate (PubChem CID 6969809) has the molecular formula C14H21N2O4- and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate
PubChem CID6969809
Molecular FormulaC14H21N2O4-
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate
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)/p-1/t9-,10+/m1/s1
InChIKeyNIMOMOXLUIGLOQ-ZJUUUORDSA-M
XLogP-0.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate (CID 6969809) is 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate is CC1(C)C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)CCC(=O)[O-].
What is the InChIKey of 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate?
The InChIKey is NIMOMOXLUIGLOQ-ZJUUUORDSA-M. 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)/p-1/t9-,10+/m1/s1.
What are the key properties of 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate?
4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate has a molecular weight of 281.33 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 6969809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).