ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C18H25NO2 — CID 58123533

IUPACethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC1NCCC2(C)C1(C)C
InChIInChI=1S/C18H25NO2/c1-5-21-16(20)12-6-7-14-13(10-12)11-15-17(2,3)18(14,4)8-9-19-15/h6-7,10,15,19H,5,8-9,11H2,1-4H3
InChIKeyDBFZVMSTQYLDDA-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.07
Rot. Bonds2

About ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 58123533) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
PubChem CID58123533
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC1NCCC2(C)C1(C)C
InChIInChI=1S/C18H25NO2/c1-5-21-16(20)12-6-7-14-13(10-12)11-15-17(2,3)18(14,4)8-9-19-15/h6-7,10,15,19H,5,8-9,11H2,1-4H3
InChIKeyDBFZVMSTQYLDDA-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 58123533) is ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is CCOC(=O)c1ccc2c(c1)CC1NCCC2(C)C1(C)C.
What is the InChIKey of ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The InChIKey is DBFZVMSTQYLDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-21-16(20)12-6-7-14-13(10-12)11-15-17(2,3)18(14,4)8-9-19-15/h6-7,10,15,19H,5,8-9,11H2,1-4H3.
What are the key properties of ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 58123533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).