4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide

C23H36N2O3 — CID 161349347

IUPAC4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCCC1.CC(C)(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H17NO2.C10H19NO/c1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16;1-10(2,3)9(12)11-8-6-4-5-7-8/h4-5,7-10H,6H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12)
InChIKeyVNSQDBGAJRBIPT-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.68
Rot. Bonds1

About 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide

4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide (PubChem CID 161349347) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide.

Molecular Properties

Compound Name4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide
PubChem CID161349347
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCCC1.CC(C)(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H17NO2.C10H19NO/c1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16;1-10(2,3)9(12)11-8-6-4-5-7-8/h4-5,7-10H,6H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12)
InChIKeyVNSQDBGAJRBIPT-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide;6-(7,7-dimethyl-5-oxooctyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one
CID 159822761
N-cyclobutyl-2,2-dimethylpropanamide
CID 21051515
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98231849
N-[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163350854
2,2-dimethyl-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 58679843
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648
2,2-dimethyl-N-(4-methylcycloheptyl)propanamide
CID 102795217
N,N'-di(cycloheptyl)-2,2-dimethylpropanediamide
CID 108966069
2,2-dimethyl-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
CID 110821253
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3,3-dimethylbutanoic acid
CID 132581960
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide?
The IUPAC name of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide (CID 161349347) is 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide.
What is the SMILES notation for 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide?
The canonical SMILES for 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1CCCC1.CC(C)(C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide?
The InChIKey is VNSQDBGAJRBIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C10H19NO/c1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(14)16;1-10(2,3)9(12)11-8-6-4-5-7-8/h4-5,7-10H,6H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide?
4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide has a molecular weight of 388.55 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide is sourced from PubChem (CID 161349347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).