ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate

C12H16O3 — CID 10822248

IUPACethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC=C1C[C@H]2CC[C@@](C(=O)OCC)(C1)C2=O
InChIInChI=1S/C12H16O3/c1-3-15-11(14)12-5-4-9(10(12)13)6-8(2)7-12/h9H,2-7H2,1H3/t9-,12-/m1/s1
InChIKeyFNZVQBAEOQWJQQ-BXKDBHETSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds2

About ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10822248) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate
PubChem CID10822248
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC=C1C[C@H]2CC[C@@](C(=O)OCC)(C1)C2=O
InChIInChI=1S/C12H16O3/c1-3-15-11(14)12-5-4-9(10(12)13)6-8(2)7-12/h9H,2-7H2,1H3/t9-,12-/m1/s1
InChIKeyFNZVQBAEOQWJQQ-BXKDBHETSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
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

(1R,5S,10R,11R,14S)-6,6,10-trimethyl-15-methylidene-3-oxatetracyclo[12.2.1.01,11.05,10]heptadecane-2,16-dione
CID 145985427
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
CID 171854926
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698
Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
Methyl 5-methyl-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 13929064
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857
Methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15786703

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate (CID 10822248) is ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate is C=C1C[C@H]2CC[C@@](C(=O)OCC)(C1)C2=O.
What is the InChIKey of ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is FNZVQBAEOQWJQQ-BXKDBHETSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-11(14)12-5-4-9(10(12)13)6-8(2)7-12/h9H,2-7H2,1H3/t9-,12-/m1/s1.
What are the key properties of ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-3-methylidene-8-oxobicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10822248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).