N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide

C14H17NO5 — CID 121235241

IUPACN-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC12C=CC(O1)C1C(=O)OC(=O)C12
InChIInChI=1S/C14H17NO5/c1-13(2,3)12(18)15-6-14-5-4-7(20-14)8-9(14)11(17)19-10(8)16/h4-5,7-9H,6H2,1-3H3,(H,15,18)
InChIKeyDHMPROGTXLPCMP-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.17
Rot. Bonds2

About N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide

N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide (PubChem CID 121235241) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide
PubChem CID121235241
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC NameN-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC12C=CC(O1)C1C(=O)OC(=O)C12
InChIInChI=1S/C14H17NO5/c1-13(2,3)12(18)15-6-14-5-4-7(20-14)8-9(14)11(17)19-10(8)16/h4-5,7-9H,6H2,1-3H3,(H,15,18)
InChIKeyDHMPROGTXLPCMP-UHFFFAOYSA-N
XLogP0.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide (CID 121235241) is N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCC12C=CC(O1)C1C(=O)OC(=O)C12.
What is the InChIKey of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide?
The InChIKey is DHMPROGTXLPCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-13(2,3)12(18)15-6-14-5-4-7(20-14)8-9(14)11(17)19-10(8)16/h4-5,7-9H,6H2,1-3H3,(H,15,18).
What are the key properties of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide?
N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide has a molecular weight of 279.29 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 121235241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).