ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C17H18N2O2 — CID 70075106

IUPACethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=C(C#Cc3ccccn3)CC1CC2
InChIInChI=1S/C17H18N2O2/c1-2-21-17(20)19-15-8-9-16(19)12-13(11-15)6-7-14-5-3-4-10-18-14/h3-5,10-11,15-16H,2,8-9,12H2,1H3
InChIKeyLTFAUMGXWIJFBS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.75
Rot. Bonds1

About ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 70075106) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID70075106
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nameethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=C(C#Cc3ccccn3)CC1CC2
InChIInChI=1S/C17H18N2O2/c1-2-21-17(20)19-15-8-9-16(19)12-13(11-15)6-7-14-5-3-4-10-18-14/h3-5,10-11,15-16H,2,8-9,12H2,1H3
InChIKeyLTFAUMGXWIJFBS-UHFFFAOYSA-N
XLogP2.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171936342
9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967084
ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10541718
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate
CID 118309045
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
9H-fluoren-9-ylmethyl 3-(2-methylprop-1-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 70075106) is ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1C2C=C(C#Cc3ccccn3)CC1CC2.
What is the InChIKey of ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LTFAUMGXWIJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-21-17(20)19-15-8-9-16(19)12-13(11-15)6-7-14-5-3-4-10-18-14/h3-5,10-11,15-16H,2,8-9,12H2,1H3.
What are the key properties of ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-pyridin-2-ylethynyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 70075106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).