3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one

C14H21NO2 — CID 67963869

IUPAC3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one
SMILESCCC(C)(C)C(=O)N1C(=O)C2C3CCC(C3)C21
InChIInChI=1S/C14H21NO2/c1-4-14(2,3)13(17)15-11-9-6-5-8(7-9)10(11)12(15)16/h8-11H,4-7H2,1-3H3
InChIKeyMOODIVFSPWYLMX-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.21
Rot. Bonds2

About 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one

3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one (PubChem CID 67963869) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one
PubChem CID67963869
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one
SMILESCCC(C)(C)C(=O)N1C(=O)C2C3CCC(C3)C21
InChIInChI=1S/C14H21NO2/c1-4-14(2,3)13(17)15-11-9-6-5-8(7-9)10(11)12(15)16/h8-11H,4-7H2,1-3H3
InChIKeyMOODIVFSPWYLMX-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one?
The IUPAC name of 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one (CID 67963869) is 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one.
What is the SMILES notation for 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one?
The canonical SMILES for 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one is CCC(C)(C)C(=O)N1C(=O)C2C3CCC(C3)C21.
What is the InChIKey of 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one?
The InChIKey is MOODIVFSPWYLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-14(2,3)13(17)15-11-9-6-5-8(7-9)10(11)12(15)16/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one?
3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one has a molecular weight of 235.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one is sourced from PubChem (CID 67963869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).