ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C11H15NO2 — CID 87901165

IUPACethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESC#CC1CC2CCC1N2C(=O)OCC
InChIInChI=1S/C11H15NO2/c1-3-8-7-9-5-6-10(8)12(9)11(13)14-4-2/h1,8-10H,4-7H2,2H3
InChIKeyMHBLJGWZGXGXAV-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.63
Rot. Bonds1

About ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 87901165) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID87901165
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESC#CC1CC2CCC1N2C(=O)OCC
InChIInChI=1S/C11H15NO2/c1-3-8-7-9-5-6-10(8)12(9)11(13)14-4-2/h1,8-10H,4-7H2,2H3
InChIKeyMHBLJGWZGXGXAV-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
ethyl 3-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748293
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
ethyl 3-[ethyl(methoxy)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166890393
but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89002796
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 59036562
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 87901165) is ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is C#CC1CC2CCC1N2C(=O)OCC.
What is the InChIKey of ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MHBLJGWZGXGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-8-7-9-5-6-10(8)12(9)11(13)14-4-2/h1,8-10H,4-7H2,2H3.
What are the key properties of ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 87901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).