methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate

C13H13F3O3 — CID 96581599

IUPACmethyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C13H13F3O3/c1-18-12(17)11-7-6-10(19-11)8-4-2-3-5-9(8)13(14,15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyHLQXYUKPGIAHBH-WDEREUQCSA-N
MW274.24 g/mol
LogP3.10
Rot. Bonds2

About methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate

methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate (PubChem CID 96581599) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
PubChem CID96581599
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Namemethyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C13H13F3O3/c1-18-12(17)11-7-6-10(19-11)8-4-2-3-5-9(8)13(14,15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyHLQXYUKPGIAHBH-WDEREUQCSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate (CID 96581599) is methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate is COC(=O)[C@H]1CC[C@@H](c2ccccc2C(F)(F)F)O1.
What is the InChIKey of methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate?
The InChIKey is HLQXYUKPGIAHBH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-18-12(17)11-7-6-10(19-11)8-4-2-3-5-9(8)13(14,15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate?
methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate has a molecular weight of 274.24 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate is sourced from PubChem (CID 96581599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).