[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate

C13H14F2O5 — CID 86299635

IUPAC[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)OC(=O)Oc1c(F)cccc1F
InChIInChI=1S/C13H14F2O5/c1-7(2)12(16)18-8(3)19-13(17)20-11-9(14)5-4-6-10(11)15/h4-8H,1-3H3/t8-/m1/s1
InChIKeyHOHYPINFSWJKBB-MRVPVSSYSA-N
MW288.25 g/mol
LogP3.03
Rot. Bonds4

About [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate

[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate (PubChem CID 86299635) has the molecular formula C13H14F2O5 and a molecular weight of 288.25 g/mol. Its IUPAC name is [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate
PubChem CID86299635
Molecular FormulaC13H14F2O5
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)OC(=O)Oc1c(F)cccc1F
InChIInChI=1S/C13H14F2O5/c1-7(2)12(16)18-8(3)19-13(17)20-11-9(14)5-4-6-10(11)15/h4-8H,1-3H3/t8-/m1/s1
InChIKeyHOHYPINFSWJKBB-MRVPVSSYSA-N
XLogP3.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate?
The IUPAC name of [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate (CID 86299635) is [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate.
What is the SMILES notation for [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate?
The canonical SMILES for [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](C)OC(=O)Oc1c(F)cccc1F.
What is the InChIKey of [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate?
The InChIKey is HOHYPINFSWJKBB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14F2O5/c1-7(2)12(16)18-8(3)19-13(17)20-11-9(14)5-4-6-10(11)15/h4-8H,1-3H3/t8-/m1/s1.
What are the key properties of [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate?
[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate has a molecular weight of 288.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate is sourced from PubChem (CID 86299635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).