ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate

C11H17NO2 — CID 19370571

IUPACethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\CC2CCN(C1)C2
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)6-10-5-9-3-4-12(7-9)8-10/h6,9H,2-5,7-8H2,1H3/b10-6+
InChIKeyHMZXUJJVSGXQJP-UXBLZVDNSA-N
MW195.26 g/mol
LogP1.20
Rot. Bonds2

About ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate

ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate (PubChem CID 19370571) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate
PubChem CID19370571
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\CC2CCN(C1)C2
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)6-10-5-9-3-4-12(7-9)8-10/h6,9H,2-5,7-8H2,1H3/b10-6+
InChIKeyHMZXUJJVSGXQJP-UXBLZVDNSA-N
XLogP1.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate (CID 19370571) is ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate is CCOC(=O)/C=C1\CC2CCN(C1)C2.
What is the InChIKey of ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate?
The InChIKey is HMZXUJJVSGXQJP-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-11(13)6-10-5-9-3-4-12(7-9)8-10/h6,9H,2-5,7-8H2,1H3/b10-6+.
What are the key properties of ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate?
ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate has a molecular weight of 195.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate is sourced from PubChem (CID 19370571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).