tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C19H29NO3Si — CID 123210837

IUPACtert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C2Cc3cc(OCC[Si](C)(C)C)ncc3C21
InChIInChI=1S/C19H29NO3Si/c1-19(2,3)23-18(21)17-13-9-12-10-15(20-11-14(12)16(13)17)22-7-8-24(4,5)6/h10-11,13,16-17H,7-9H2,1-6H3
InChIKeyKRAVSPSEIQILEA-UHFFFAOYSA-N
MW347.53 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 123210837) has the molecular formula C19H29NO3Si and a molecular weight of 347.53 g/mol. Its IUPAC name is tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
PubChem CID123210837
Molecular FormulaC19H29NO3Si
Molecular Weight347.53 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C2Cc3cc(OCC[Si](C)(C)C)ncc3C21
InChIInChI=1S/C19H29NO3Si/c1-19(2,3)23-18(21)17-13-9-12-10-15(20-11-14(12)16(13)17)22-7-8-24(4,5)6/h10-11,13,16-17H,7-9H2,1-6H3
InChIKeyKRAVSPSEIQILEA-UHFFFAOYSA-N
XLogP4.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The IUPAC name of tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 123210837) is tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The canonical SMILES for tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is CC(C)(C)OC(=O)C1C2Cc3cc(OCC[Si](C)(C)C)ncc3C21.
What is the InChIKey of tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The InChIKey is KRAVSPSEIQILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3Si/c1-19(2,3)23-18(21)17-13-9-12-10-15(20-11-14(12)16(13)17)22-7-8-24(4,5)6/h10-11,13,16-17H,7-9H2,1-6H3.
What are the key properties of tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 347.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 123210837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).