ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate

C15H20O3 — CID 164833339

IUPACethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate
SMILESCCOC(=O)C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C15H20O3/c1-2-18-14(17)11-4-3-7-15(9-11)12-6-5-10(8-12)13(15)16/h4,10,12H,2-3,5-9H2,1H3/t10-,12+,15?/m1/s1
InChIKeyDLKNUMGJIGXPHN-QEQOOXKLSA-N
MW248.32 g/mol
LogP2.65
Rot. Bonds2

About ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate

ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate (PubChem CID 164833339) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate
PubChem CID164833339
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate
SMILESCCOC(=O)C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1
InChIInChI=1S/C15H20O3/c1-2-18-14(17)11-4-3-7-15(9-11)12-6-5-10(8-12)13(15)16/h4,10,12H,2-3,5-9H2,1H3/t10-,12+,15?/m1/s1
InChIKeyDLKNUMGJIGXPHN-QEQOOXKLSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate with MolForge

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Related Compounds

(1S,2R,3R,4R)-3-amino-N,N-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxamide;(1R,2R,3R,4S)-3'-[(dimethylamino)methyl]spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine;(1S,2R,4R)-N,N-dimethyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxamide;(1S,2R,3Z,4R)-3-hydroxyimino-N,N-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxamide;(1S,2R,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;propane;hydrochloride
CID 172935569
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
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CID 154164177
ethyl (Z)-2-ethyl-5-[(1S,2R,4R)-2-methyl-3-oxo-2-bicyclo[2.2.1]heptanyl]pent-2-enoate
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CID 11323312
ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
CID 89347649
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
CID 10585120
[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
CID 102213166
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate?
The IUPAC name of ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate (CID 164833339) is ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate?
The canonical SMILES for ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate is CCOC(=O)C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1.
What is the InChIKey of ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate?
The InChIKey is DLKNUMGJIGXPHN-QEQOOXKLSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-18-14(17)11-4-3-7-15(9-11)12-6-5-10(8-12)13(15)16/h4,10,12H,2-3,5-9H2,1H3/t10-,12+,15?/m1/s1.
What are the key properties of ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate?
ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate is sourced from PubChem (CID 164833339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).