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

C9H15NO2 — CID 53429385

IUPACethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1CC2CCC1N2
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-5-6-3-4-8(7)10-6/h6-8,10H,2-5H2,1H3
InChIKeyPZYIEJIXPMWKPS-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.69
Rot. Bonds2

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

ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 53429385) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID53429385
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1CC2CCC1N2
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-5-6-3-4-8(7)10-6/h6-8,10H,2-5H2,1H3
InChIKeyPZYIEJIXPMWKPS-UHFFFAOYSA-N
XLogP0.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 53429385) is ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1CC2CCC1N2.
What is the InChIKey of ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PZYIEJIXPMWKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-6-3-4-8(7)10-6/h6-8,10H,2-5H2,1H3.
What are the key properties of ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 53429385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).