ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate

C13H19NO2 — CID 163493026

IUPACethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate
SMILESCCOC(=O)C1=CC2C3CCC2(C)C1N3C
InChIInChI=1S/C13H19NO2/c1-4-16-12(15)8-7-9-10-5-6-13(9,2)11(8)14(10)3/h7,9-11H,4-6H2,1-3H3
InChIKeyCOGQMWBIHUDKGN-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.59
Rot. Bonds2

About ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate

ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate (PubChem CID 163493026) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate
PubChem CID163493026
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate
SMILESCCOC(=O)C1=CC2C3CCC2(C)C1N3C
InChIInChI=1S/C13H19NO2/c1-4-16-12(15)8-7-9-10-5-6-13(9,2)11(8)14(10)3/h7,9-11H,4-6H2,1-3H3
InChIKeyCOGQMWBIHUDKGN-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate with MolForge

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Related Compounds

ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 139024699
ethyl (1S,8S)-bicyclo[6.2.0]dec-9-ene-9-carboxylate
CID 102411878
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
ethyl 6-dimethoxyphosphoryl-3-[hydroxy(phenyl)methyl]cyclohexene-1-carboxylate
CID 53244056
ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 171118014
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
CID 57225543
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
ethyl spiro[bicyclo[4.1.0]hept-1(7)-ene-3,1'-cyclopropane]-7-carboxylate
CID 148617843
5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22857133

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate?
The IUPAC name of ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate (CID 163493026) is ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate.
What is the SMILES notation for ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate?
The canonical SMILES for ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate is CCOC(=O)C1=CC2C3CCC2(C)C1N3C.
What is the InChIKey of ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate?
The InChIKey is COGQMWBIHUDKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-16-12(15)8-7-9-10-5-6-13(9,2)11(8)14(10)3/h7,9-11H,4-6H2,1-3H3.
What are the key properties of ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate?
ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-dimethyl-2-azatricyclo[4.3.0.03,7]non-4-ene-4-carboxylate is sourced from PubChem (CID 163493026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).