ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate

C14H20N2O2 — CID 58521590

IUPACethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)C1CC(C2)C1(C)C
InChIInChI=1S/C14H20N2O2/c1-5-18-13(17)12-9-6-8-7-10(14(8,2)3)11(9)15-16(12)4/h8,10H,5-7H2,1-4H3
InChIKeyYDBHYHIVXADEJV-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.28
Rot. Bonds2

About ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate

ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate (PubChem CID 58521590) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate
PubChem CID58521590
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)C1CC(C2)C1(C)C
InChIInChI=1S/C14H20N2O2/c1-5-18-13(17)12-9-6-8-7-10(14(8,2)3)11(9)15-16(12)4/h8,10H,5-7H2,1-4H3
InChIKeyYDBHYHIVXADEJV-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate?
The IUPAC name of ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate (CID 58521590) is ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate.
What is the SMILES notation for ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate?
The canonical SMILES for ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate is CCOC(=O)c1c2c(nn1C)C1CC(C2)C1(C)C.
What is the InChIKey of ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate?
The InChIKey is YDBHYHIVXADEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-18-13(17)12-9-6-8-7-10(14(8,2)3)11(9)15-16(12)4/h8,10H,5-7H2,1-4H3.
What are the key properties of ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate?
ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate is sourced from PubChem (CID 58521590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).