ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C15H17BrN2O2 — CID 54224006

IUPACethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=CC(c3cncc(Br)c3)C1CC2
InChIInChI=1S/C15H17BrN2O2/c1-2-20-15(19)18-12-3-5-13(14(18)6-4-12)10-7-11(16)9-17-8-10/h3,5,7-9,12-14H,2,4,6H2,1H3
InChIKeyQEPAORNMOJQZSC-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.49
Rot. Bonds2

About ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 54224006) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID54224006
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Nameethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=CC(c3cncc(Br)c3)C1CC2
InChIInChI=1S/C15H17BrN2O2/c1-2-20-15(19)18-12-3-5-13(14(18)6-4-12)10-7-11(16)9-17-8-10/h3,5,7-9,12-14H,2,4,6H2,1H3
InChIKeyQEPAORNMOJQZSC-UHFFFAOYSA-N
XLogP3.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

Ethyl 2-pyridin-3-ylpyrrolidine-1-carboxylate
CID 2777155
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
1-(3-((5-Bromopyridin-3-yl)methyl)piperidin-1-yl)ethanone
CID 66509837
1-(4-((5-Bromopyridin-3-yl)methyl)azepan-1-yl)ethanone
CID 66509839
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 20669027
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 58472186
Ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
CID 66584724
4-(5-Bromo-3-methyl-2-pyridinyl)-4-fluoro-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 68003938
1-fluorobutyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate
CID 69568602
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678881
(S)-3-((R)-4-(5-bromo-2-fluoropyridin-3-yl)cyclohex-3-en-1-yl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89813796
(S)-3-((S)-4-(5-bromo-2-fluoropyridin-3-yl)cyclohex-3-en-1-yl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89813973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 54224006) is ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1C2C=CC(c3cncc(Br)c3)C1CC2.
What is the InChIKey of ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is QEPAORNMOJQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-2-20-15(19)18-12-3-5-13(14(18)6-4-12)10-7-11(16)9-17-8-10/h3,5,7-9,12-14H,2,4,6H2,1H3.
What are the key properties of ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 54224006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).