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

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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).