ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C13H18O3 — CID 10421095

IUPACethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C[C@@H]1[C@@H]2CC[C@H]1[C@](C)(C(=O)OCC)C2=O
InChIInChI=1S/C13H18O3/c1-4-8-9-6-7-10(8)13(3,11(9)14)12(15)16-5-2/h4,8-10H,1,5-7H2,2-3H3/t8-,9+,10-,13+/m1/s1
InChIKeyNYOVNOZSLLUXMT-COMAGPEQSA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds3

About ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10421095) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10421095
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C[C@@H]1[C@@H]2CC[C@H]1[C@](C)(C(=O)OCC)C2=O
InChIInChI=1S/C13H18O3/c1-4-8-9-6-7-10(8)13(3,11(9)14)12(15)16-5-2/h4,8-10H,1,5-7H2,2-3H3/t8-,9+,10-,13+/m1/s1
InChIKeyNYOVNOZSLLUXMT-COMAGPEQSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 10421095) is ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is C=C[C@@H]1[C@@H]2CC[C@H]1[C@](C)(C(=O)OCC)C2=O.
What is the InChIKey of ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NYOVNOZSLLUXMT-COMAGPEQSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-8-9-6-7-10(8)13(3,11(9)14)12(15)16-5-2/h4,8-10H,1,5-7H2,2-3H3/t8-,9+,10-,13+/m1/s1.
What are the key properties of ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10421095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).