ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate

C11H14N2O2 — CID 140985512

IUPACethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=COC(=O)N1C2CCCC1(C#N)CC2
InChIInChI=1S/C11H14N2O2/c1-2-15-10(14)13-9-4-3-6-11(13,8-12)7-5-9/h2,9H,1,3-7H2
InChIKeyHTEICOSDZCIZHF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.18
Rot. Bonds1

About ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate

ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 140985512) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID140985512
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=COC(=O)N1C2CCCC1(C#N)CC2
InChIInChI=1S/C11H14N2O2/c1-2-15-10(14)13-9-4-3-6-11(13,8-12)7-5-9/h2,9H,1,3-7H2
InChIKeyHTEICOSDZCIZHF-UHFFFAOYSA-N
XLogP2.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
ethenyl 4-cyanopiperidine-1-carboxylate
CID 14418315
(5S,9S)-7-methyl-13-azatricyclo[7.3.1.05,13]tridecane-1-carbonitrile
CID 134968037
ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59637116
1-(1-cyanocyclopentyl)piperidine-4-carboxylic acid
CID 28703472
(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 122657878
bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 14938690
tert-butyl (2R,6R)-2-cyano-2-ethyl-6-methylpiperidine-1-carboxylate
CID 102209671
3-cyclopropyl-1-piperazin-1-ylcyclohexane-1-carbonitrile
CID 64624233
ethenyl acetate;oxalonitrile
CID 174923759
ethenyl pyrrolidine-2-carboxylate
CID 77217277
prop-2-enyl (2R)-1-(2-cyanoethyl)piperidine-2-carboxylate
CID 102158013

Frequently Asked Questions

What is the IUPAC name of ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 140985512) is ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate is C=COC(=O)N1C2CCCC1(C#N)CC2.
What is the InChIKey of ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HTEICOSDZCIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-15-10(14)13-9-4-3-6-11(13,8-12)7-5-9/h2,9H,1,3-7H2.
What are the key properties of ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 1-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 140985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).