diethyl (2R)-2-fluoro-3-oxobutanedioate

C8H11FO5 — CID 86309153

IUPACdiethyl (2R)-2-fluoro-3-oxobutanedioate
SMILESCCOC(=O)C(=O)[C@@H](F)C(=O)OCC
InChIInChI=1S/C8H11FO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyGYHGUBASZJMZAY-RXMQYKEDSA-N
MW206.17 g/mol
LogP0.02
Rot. Bonds5

About diethyl (2R)-2-fluoro-3-oxobutanedioate

diethyl (2R)-2-fluoro-3-oxobutanedioate (PubChem CID 86309153) has the molecular formula C8H11FO5 and a molecular weight of 206.17 g/mol. Its IUPAC name is diethyl (2R)-2-fluoro-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-fluoro-3-oxobutanedioate
PubChem CID86309153
Molecular FormulaC8H11FO5
Molecular Weight206.17 g/mol
Exact Mass206.06
IUPAC Namediethyl (2R)-2-fluoro-3-oxobutanedioate
SMILESCCOC(=O)C(=O)[C@@H](F)C(=O)OCC
InChIInChI=1S/C8H11FO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyGYHGUBASZJMZAY-RXMQYKEDSA-N
XLogP0.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,3-difluorobutanedioate
CID 12868425
diethyl 2-methoxy-3-oxobutanedioate
CID 3029623
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate
CID 175476798
diethyl 2-formyl-3-oxobutanedioate
CID 54233172
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
CID 159370772
CID 159370772
1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
CID 10564796
ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
CID 59632197
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
diethyl 2-octyl-3-oxobutanedioate
CID 13142865
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-fluoro-3-oxobutanedioate?
The IUPAC name of diethyl (2R)-2-fluoro-3-oxobutanedioate (CID 86309153) is diethyl (2R)-2-fluoro-3-oxobutanedioate.
What is the SMILES notation for diethyl (2R)-2-fluoro-3-oxobutanedioate?
The canonical SMILES for diethyl (2R)-2-fluoro-3-oxobutanedioate is CCOC(=O)C(=O)[C@@H](F)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-fluoro-3-oxobutanedioate?
The InChIKey is GYHGUBASZJMZAY-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11FO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of diethyl (2R)-2-fluoro-3-oxobutanedioate?
diethyl (2R)-2-fluoro-3-oxobutanedioate has a molecular weight of 206.17 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-fluoro-3-oxobutanedioate is sourced from PubChem (CID 86309153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).