methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate

C9H13FO4 — CID 105455947

IUPACmethyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)C1CCOCC1
InChIInChI=1S/C9H13FO4/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-7H,2-5H2,1H3
InChIKeyAXNQGTGCSKFPHJ-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate

methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate (PubChem CID 105455947) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate
PubChem CID105455947
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Namemethyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)C1CCOCC1
InChIInChI=1S/C9H13FO4/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-7H,2-5H2,1H3
InChIKeyAXNQGTGCSKFPHJ-UHFFFAOYSA-N
XLogP0.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyl-4-oxovalerate
CID 3084847
Ethyl 4-methyl-3-oxohexanoate
CID 13250489
Ethyl 2-acetyl-3-oxohexanoate
CID 44670
Ethyl 3-(oxan-4-yl)-3-oxopropanoate
CID 23144053
Ethyl 2-acetyl-4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
CID 13839091
Cyclopentanecarboxylic acid, 1-fluoro-2-oxo-, ethyl ester
CID 10986766
2H-Pyran-2-one, 3-acetyltetrahydro-
CID 11446390
Methyl 3-(oxan-4-yl)-3-oxopropanoate
CID 11694022
(4S,5R)-2-fluoro-4-methyl-3-oxo-5-hydroxy-n-heptanoic acid delta-lactone
CID 102109073
Ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
Methyl 2-(4-oxooxan-3-yl)acetate
CID 84654377
Ethyl (1R)-1-fluoro-2-oxocyclopentanecarboxylate
CID 12847394

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate (CID 105455947) is methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate is COC(=O)C(F)C(=O)C1CCOCC1.
What is the InChIKey of methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate?
The InChIKey is AXNQGTGCSKFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO4/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate?
methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate has a molecular weight of 204.20 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-(oxan-4-yl)-3-oxopropanoate is sourced from PubChem (CID 105455947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).