3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid

C16H22N2O3 — CID 116537185

IUPAC3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid
SMILESCN1CCN(C(=O)C(C(=O)O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21)14(19)18-10-9-17(4)11-7-5-6-8-12(11)18/h5-8,13H,9-10H2,1-4H3,(H,20,21)
InChIKeyIYPFCTWEUGJELW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.22
Rot. Bonds2

About 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid

3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid (PubChem CID 116537185) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid
PubChem CID116537185
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid
SMILESCN1CCN(C(=O)C(C(=O)O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21)14(19)18-10-9-17(4)11-7-5-6-8-12(11)18/h5-8,13H,9-10H2,1-4H3,(H,20,21)
InChIKeyIYPFCTWEUGJELW-UHFFFAOYSA-N
XLogP2.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536652
2-amino-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 55235571
2-methyl-2-[methyl-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)amino]propanoic acid
CID 63776639
2-(aminomethyl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)butan-1-one
CID 63779129
N'-hydroxy-3-methyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanimidamide
CID 77005820
2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 79810901
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
CID 63777493
2-hydroxy-3-[(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)amino]propanoic acid
CID 66166560
4-methyl-2,3-dihydroquinoxaline-1-carbohydrazide
CID 63776473
6-amino-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)heptan-1-one
CID 65291095
2-amino-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentan-1-one
CID 63778411

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid (CID 116537185) is 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid is CN1CCN(C(=O)C(C(=O)O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid?
The InChIKey is IYPFCTWEUGJELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21)14(19)18-10-9-17(4)11-7-5-6-8-12(11)18/h5-8,13H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid?
3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)butanoic acid is sourced from PubChem (CID 116537185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).