1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid

C8H15NO5Si — CID 150938879

IUPAC1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid
SMILESC[Si]12OCCN(CCO1)C(C(=O)O)CO2
InChIInChI=1S/C8H15NO5Si/c1-15-12-4-2-9(3-5-13-15)7(6-14-15)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyLHPQHXWRPDRLNW-UHFFFAOYSA-N
MW233.30 g/mol
LogP-0.61
Rot. Bonds1

About 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid

1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid (PubChem CID 150938879) has the molecular formula C8H15NO5Si and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid
PubChem CID150938879
Molecular FormulaC8H15NO5Si
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid
SMILESC[Si]12OCCN(CCO1)C(C(=O)O)CO2
InChIInChI=1S/C8H15NO5Si/c1-15-12-4-2-9(3-5-13-15)7(6-14-15)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyLHPQHXWRPDRLNW-UHFFFAOYSA-N
XLogP-0.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid?
The IUPAC name of 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid (CID 150938879) is 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid?
The canonical SMILES for 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid is C[Si]12OCCN(CCO1)C(C(=O)O)CO2.
What is the InChIKey of 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid?
The InChIKey is LHPQHXWRPDRLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5Si/c1-15-12-4-2-9(3-5-13-15)7(6-14-15)8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid?
1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid has a molecular weight of 233.30 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-4-carboxylic acid is sourced from PubChem (CID 150938879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).