ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate

C13H16O3 — CID 102087506

IUPACethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate
SMILESCCOC(=O)C(=O)[C@H]1[C@@H]2C=C[C@@H](C2)C12CC2
InChIInChI=1S/C13H16O3/c1-2-16-12(15)11(14)10-8-3-4-9(7-8)13(10)5-6-13/h3-4,8-10H,2,5-7H2,1H3/t8-,9+,10-/m1/s1
InChIKeyJDRQZJLAQSSYNZ-KXUCPTDWSA-N
MW220.27 g/mol
LogP1.72
Rot. Bonds3

About ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate

ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate (PubChem CID 102087506) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate
PubChem CID102087506
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate
SMILESCCOC(=O)C(=O)[C@H]1[C@@H]2C=C[C@@H](C2)C12CC2
InChIInChI=1S/C13H16O3/c1-2-16-12(15)11(14)10-8-3-4-9(7-8)13(10)5-6-13/h3-4,8-10H,2,5-7H2,1H3/t8-,9+,10-/m1/s1
InChIKeyJDRQZJLAQSSYNZ-KXUCPTDWSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate (CID 102087506) is ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate is CCOC(=O)C(=O)[C@H]1[C@@H]2C=C[C@@H](C2)C12CC2.
What is the InChIKey of ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate?
The InChIKey is JDRQZJLAQSSYNZ-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-16-12(15)11(14)10-8-3-4-9(7-8)13(10)5-6-13/h3-4,8-10H,2,5-7H2,1H3/t8-,9+,10-/m1/s1.
What are the key properties of ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate?
ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate has a molecular weight of 220.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 102087506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).