ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate

C11H17NO2 — CID 89343501

IUPACethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC2CC[C@@H](C1)N2
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)7-8-5-9-3-4-10(6-8)12-9/h7,9-10,12H,2-6H2,1H3/b8-7-/t9-,10?/m0/s1
InChIKeyJVOPGPPUYWQLFY-JHVMLGSBSA-N
MW195.26 g/mol
LogP1.39
Rot. Bonds2

About ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate

ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate (PubChem CID 89343501) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
PubChem CID89343501
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC2CC[C@@H](C1)N2
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)7-8-5-9-3-4-10(6-8)12-9/h7,9-10,12H,2-6H2,1H3/b8-7-/t9-,10?/m0/s1
InChIKeyJVOPGPPUYWQLFY-JHVMLGSBSA-N
XLogP1.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
The IUPAC name of ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate (CID 89343501) is ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
The canonical SMILES for ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate is CCOC(=O)/C=C1\CC2CC[C@@H](C1)N2.
What is the InChIKey of ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
The InChIKey is JVOPGPPUYWQLFY-JHVMLGSBSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-11(13)7-8-5-9-3-4-10(6-8)12-9/h7,9-10,12H,2-6H2,1H3/b8-7-/t9-,10?/m0/s1.
What are the key properties of ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate has a molecular weight of 195.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5S)-8-azabicyclo[3.2.1]octan-3-ylidene]acetate is sourced from PubChem (CID 89343501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).