ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate

C15H25NO5Si — CID 102295543

IUPACethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC=C([Si]23OCCN(CCO2)CCO3)C1
InChIInChI=1S/C15H25NO5Si/c1-2-18-15(17)13-4-3-5-14(12-13)22-19-9-6-16(7-10-20-22)8-11-21-22/h5,13H,2-4,6-12H2,1H3/t13-/m1/s1
InChIKeyMYBIEBGRXZNWQX-CYBMUJFWSA-N
MW327.45 g/mol
LogP1.13
Rot. Bonds3

About ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate

ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 102295543) has the molecular formula C15H25NO5Si and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate
PubChem CID102295543
Molecular FormulaC15H25NO5Si
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nameethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC=C([Si]23OCCN(CCO2)CCO3)C1
InChIInChI=1S/C15H25NO5Si/c1-2-18-15(17)13-4-3-5-14(12-13)22-19-9-6-16(7-10-20-22)8-11-21-22/h5,13H,2-4,6-12H2,1H3/t13-/m1/s1
InChIKeyMYBIEBGRXZNWQX-CYBMUJFWSA-N
XLogP1.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate (CID 102295543) is ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CCC=C([Si]23OCCN(CCO2)CCO3)C1.
What is the InChIKey of ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is MYBIEBGRXZNWQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25NO5Si/c1-2-18-15(17)13-4-3-5-14(12-13)22-19-9-6-16(7-10-20-22)8-11-21-22/h5,13H,2-4,6-12H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate?
ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102295543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).