ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate

C13H18O3 — CID 10585120

IUPACethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC/C=C\C[C@@H](CC1)C2=O
InChIInChI=1S/C13H18O3/c1-2-16-12(15)13-8-5-3-4-6-10(7-9-13)11(13)14/h3-4,10H,2,5-9H2,1H3/b4-3-/t10-,13-/m0/s1
InChIKeyAEZWXGFLGFXKHE-NQRSUBDPSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate

ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate (PubChem CID 10585120) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
PubChem CID10585120
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC/C=C\C[C@@H](CC1)C2=O
InChIInChI=1S/C13H18O3/c1-2-16-12(15)13-8-5-3-4-6-10(7-9-13)11(13)14/h3-4,10H,2,5-9H2,1H3/b4-3-/t10-,13-/m0/s1
InChIKeyAEZWXGFLGFXKHE-NQRSUBDPSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
CID 139066613
ethyl (1R,5R)-3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11075530
ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 85389782
ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate
CID 134861441
methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 91089230
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate
CID 11064400
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate
CID 98525627
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate (CID 10585120) is ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate is CCOC(=O)[C@@]12CC/C=C\C[C@@H](CC1)C2=O.
What is the InChIKey of ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate?
The InChIKey is AEZWXGFLGFXKHE-NQRSUBDPSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-16-12(15)13-8-5-3-4-6-10(7-9-13)11(13)14/h3-4,10H,2,5-9H2,1H3/b4-3-/t10-,13-/m0/s1.
What are the key properties of ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate?
ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate is sourced from PubChem (CID 10585120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).