6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C11H15NO3 — CID 64834929

IUPAC6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(=O)CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C11H15NO3/c1-4-6(13)5-12-9(14)7-8(10(12)15)11(7,2)3/h7-8H,4-5H2,1-3H3
InChIKeyMSMFKTSLLMDGFZ-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.61
Rot. Bonds3

About 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64834929) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64834929
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(=O)CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C11H15NO3/c1-4-6(13)5-12-9(14)7-8(10(12)15)11(7,2)3/h7-8H,4-5H2,1-3H3
InChIKeyMSMFKTSLLMDGFZ-UHFFFAOYSA-N
XLogP0.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
3-[(2R)-2-hydroxypropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 103935403
3-(2-hydroxyethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836115
ethyl 2-amino-3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64836083
3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835117
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
3-(3-amino-2-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834723
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835302
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835678
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid
CID 80540402
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
CID 64835145

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64834929) is 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CCC(=O)CN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is MSMFKTSLLMDGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-6(13)5-12-9(14)7-8(10(12)15)11(7,2)3/h7-8H,4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 209.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64834929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).