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

C14H20N2O2 — CID 58521597

IUPACethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CC1CC2C1(C)C
InChIInChI=1S/C14H20N2O2/c1-5-18-13(17)11-9-6-8-7-10(14(8,2)3)12(9)16(4)15-11/h8,10H,5-7H2,1-4H3
InChIKeyINLWHOCTEXWROW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.28
Rot. Bonds2

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

ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 58521597) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID58521597
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CC1CC2C1(C)C
InChIInChI=1S/C14H20N2O2/c1-5-18-13(17)11-9-6-8-7-10(14(8,2)3)12(9)16(4)15-11/h8,10H,5-7H2,1-4H3
InChIKeyINLWHOCTEXWROW-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 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 58521597) is ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(C)c2c1CC1CC2C1(C)C.
What is the InChIKey of ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is INLWHOCTEXWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-18-13(17)11-9-6-8-7-10(14(8,2)3)12(9)16(4)15-11/h8,10H,5-7H2,1-4H3.
What are the key properties of ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-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 3,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 58521597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).