methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C15H15FO3 — CID 22952153

IUPACmethyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2
InChIInChI=1S/C15H15FO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3/t11?,13-/m0/s1
InChIKeyAQYGKZKOQFVRAD-YUZLPWPTSA-N
MW262.28 g/mol
LogP2.70
Rot. Bonds2

About methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 22952153) has the molecular formula C15H15FO3 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID22952153
Molecular FormulaC15H15FO3
Molecular Weight262.28 g/mol
Exact Mass262.10
IUPAC Namemethyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2
InChIInChI=1S/C15H15FO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3/t11?,13-/m0/s1
InChIKeyAQYGKZKOQFVRAD-YUZLPWPTSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 22952153) is methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2.
What is the InChIKey of methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is AQYGKZKOQFVRAD-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H15FO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3/t11?,13-/m0/s1.
What are the key properties of methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22952153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).