N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide

C15H21NO4 — CID 129176738

IUPACN-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C15H21NO4/c1-4-15(2,3)14(19)16-9-6-7-5-8(9)11-10(7)12(17)20-13(11)18/h7-11H,4-6H2,1-3H3,(H,16,19)
InChIKeyFUPQCCRBQWYYSH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.26
Rot. Bonds3

About N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide

N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide (PubChem CID 129176738) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
PubChem CID129176738
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC NameN-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C15H21NO4/c1-4-15(2,3)14(19)16-9-6-7-5-8(9)11-10(7)12(17)20-13(11)18/h7-11H,4-6H2,1-3H3,(H,16,19)
InChIKeyFUPQCCRBQWYYSH-UHFFFAOYSA-N
XLogP1.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide with MolForge

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Related Compounds

acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate
CID 162174792
[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 89115462
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 87573784
[2-[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-amino-2-methylbutanoate
CID 123578594
2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide
CID 122413678
N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide
CID 114301240
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylbutanamide
CID 94547727
2-(2,2-dimethylbutanoylamino)cyclopentane-1-carboxylic acid
CID 64814112
N-cyclopentyl-2,2-dimethylbutanamide
CID 4627793
N-(2-aminocycloheptyl)-2,2-dimethylbutanamide
CID 63258190
2-amino-2-ethyl-N-(8-tricyclo[5.2.1.02,6]decanyl)butanamide
CID 79809442
(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 59815494

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide?
The IUPAC name of N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide (CID 129176738) is N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NC1CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide?
The InChIKey is FUPQCCRBQWYYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(2,3)14(19)16-9-6-7-5-8(9)11-10(7)12(17)20-13(11)18/h7-11H,4-6H2,1-3H3,(H,16,19).
What are the key properties of N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide?
N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide has a molecular weight of 279.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide is sourced from PubChem (CID 129176738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).