5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid

C15H24N2O3Si — CID 90037045

IUPAC5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CC1CC2C1
InChIInChI=1S/C15H24N2O3Si/c1-21(2,3)5-4-20-9-17-12-8-10-6-11(7-10)13(12)14(16-17)15(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)
InChIKeyZQWWYKKKPDZGGE-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.94
Rot. Bonds6

About 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid

5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid (PubChem CID 90037045) has the molecular formula C15H24N2O3Si and a molecular weight of 308.45 g/mol. Its IUPAC name is 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
PubChem CID90037045
Molecular FormulaC15H24N2O3Si
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CC1CC2C1
InChIInChI=1S/C15H24N2O3Si/c1-21(2,3)5-4-20-9-17-12-8-10-6-11(7-10)13(12)14(16-17)15(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)
InChIKeyZQWWYKKKPDZGGE-UHFFFAOYSA-N
XLogP2.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
The IUPAC name of 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid (CID 90037045) is 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid.
What is the SMILES notation for 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
The canonical SMILES for 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CC1CC2C1.
What is the InChIKey of 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
The InChIKey is ZQWWYKKKPDZGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3Si/c1-21(2,3)5-4-20-9-17-12-8-10-6-11(7-10)13(12)14(16-17)15(18)19/h10-11H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid?
5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid has a molecular weight of 308.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid is sourced from PubChem (CID 90037045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).