[(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O4 — CID 58003188

IUPAC[(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCO[C@]1(C(=O)O[C@@H](C)C(C)=O)CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-8(14)9(2)17-12(15)13(16-3)7-10-4-5-11(13)6-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10?,11?,13+/m0/s1
InChIKeyHWYPGESIDMVEEF-HHISKICNSA-N
MW238.28 g/mol
LogP1.49
Rot. Bonds4

About [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate

[(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58003188) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58003188
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCO[C@]1(C(=O)O[C@@H](C)C(C)=O)CC2C=CC1C2
InChIInChI=1S/C13H18O4/c1-8(14)9(2)17-12(15)13(16-3)7-10-4-5-11(13)6-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10?,11?,13+/m0/s1
InChIKeyHWYPGESIDMVEEF-HHISKICNSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58003188) is [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate is CO[C@]1(C(=O)O[C@@H](C)C(C)=O)CC2C=CC1C2.
What is the InChIKey of [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HWYPGESIDMVEEF-HHISKICNSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)9(2)17-12(15)13(16-3)7-10-4-5-11(13)6-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10?,11?,13+/m0/s1.
What are the key properties of [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxobutan-2-yl] (2R)-2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58003188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).