ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C16H20N2O2 — CID 42602913

IUPACethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCOC(=O)N1C2C=C(c3cccnc3)CC1CCC2
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)18-14-6-3-7-15(18)10-13(9-14)12-5-4-8-17-11-12/h4-5,8-9,11,14-15H,2-3,6-7,10H2,1H3
InChIKeyIWLLRCCCQCQNMV-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.25
Rot. Bonds2

About ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 42602913) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID42602913
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCOC(=O)N1C2C=C(c3cccnc3)CC1CCC2
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)18-14-6-3-7-15(18)10-13(9-14)12-5-4-8-17-11-12/h4-5,8-9,11,14-15H,2-3,6-7,10H2,1H3
InChIKeyIWLLRCCCQCQNMV-UHFFFAOYSA-N
XLogP3.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 42602913) is ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CCOC(=O)N1C2C=C(c3cccnc3)CC1CCC2.
What is the InChIKey of ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is IWLLRCCCQCQNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-20-16(19)18-14-6-3-7-15(18)10-13(9-14)12-5-4-8-17-11-12/h4-5,8-9,11,14-15H,2-3,6-7,10H2,1H3.
What are the key properties of ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 42602913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).