methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate

C8H9F2NO3 — CID 169116021

IUPACmethyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate
SMILESCOC(=O)C(CC(F)F)c1cnco1
InChIInChI=1S/C8H9F2NO3/c1-13-8(12)5(2-7(9)10)6-3-11-4-14-6/h3-5,7H,2H2,1H3
InChIKeyRZTMZDUXCOVUSI-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.59
Rot. Bonds4

About methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate

methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate (PubChem CID 169116021) has the molecular formula C8H9F2NO3 and a molecular weight of 205.16 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate
PubChem CID169116021
Molecular FormulaC8H9F2NO3
Molecular Weight205.16 g/mol
Exact Mass205.06
IUPAC Namemethyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate
SMILESCOC(=O)C(CC(F)F)c1cnco1
InChIInChI=1S/C8H9F2NO3/c1-13-8(12)5(2-7(9)10)6-3-11-4-14-6/h3-5,7H,2H2,1H3
InChIKeyRZTMZDUXCOVUSI-UHFFFAOYSA-N
XLogP1.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate?
The IUPAC name of methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate (CID 169116021) is methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate?
The canonical SMILES for methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate is COC(=O)C(CC(F)F)c1cnco1.
What is the InChIKey of methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate?
The InChIKey is RZTMZDUXCOVUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO3/c1-13-8(12)5(2-7(9)10)6-3-11-4-14-6/h3-5,7H,2H2,1H3.
What are the key properties of methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate?
methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate has a molecular weight of 205.16 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-(1,3-oxazol-5-yl)butanoate is sourced from PubChem (CID 169116021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).