methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H16O3 — CID 98561452

IUPACmethyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC(C)=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H16O3/c1-7(13)5-10-8-3-4-9(6-8)11(10)12(14)15-2/h3-4,8-11H,5-6H2,1-2H3/t8-,9-,10-,11-/m0/s1
InChIKeyYNSKQOYAGDSGNE-NAKRPEOUSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds3

About methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 98561452) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID98561452
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC(C)=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H16O3/c1-7(13)5-10-8-3-4-9(6-8)11(10)12(14)15-2/h3-4,8-11H,5-6H2,1-2H3/t8-,9-,10-,11-/m0/s1
InChIKeyYNSKQOYAGDSGNE-NAKRPEOUSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 159886793
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873886

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 98561452) is methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@@H](CC(C)=O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YNSKQOYAGDSGNE-NAKRPEOUSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(13)5-10-8-3-4-9(6-8)11(10)12(14)15-2/h3-4,8-11H,5-6H2,1-2H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 98561452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).