4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid

C12H17NO4 — CID 80540402

IUPAC4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid
SMILESCC(CCN1C(=O)C2C(C1=O)C2(C)C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-6(11(16)17)4-5-13-9(14)7-8(10(13)15)12(7,2)3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyYGAUHIFBQXAWIH-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds4

About 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid (PubChem CID 80540402) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid
PubChem CID80540402
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid
SMILESCC(CCN1C(=O)C2C(C1=O)C2(C)C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-6(11(16)17)4-5-13-9(14)7-8(10(13)15)12(7,2)3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyYGAUHIFBQXAWIH-UHFFFAOYSA-N
XLogP0.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid with MolForge

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Related Compounds

3-(3-amino-3-phenylpropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 80507363
4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
CID 64835145
3-[(2R)-2-hydroxypropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 103935403
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid
CID 64837422
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propylamino)butanenitrile
CID 64836644
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
CID 66166497
6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834929
6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide
CID 64835154
2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid
CID 80541167
3-(3-amino-2-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834723

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid (CID 80540402) is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid is CC(CCN1C(=O)C2C(C1=O)C2(C)C)C(=O)O.
What is the InChIKey of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid?
The InChIKey is YGAUHIFBQXAWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6(11(16)17)4-5-13-9(14)7-8(10(13)15)12(7,2)3/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid?
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid is sourced from PubChem (CID 80540402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).