2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid

C6H6FNO5 — CID 81297898

IUPAC2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)N1C(=O)COCC1=O
InChIInChI=1S/C6H6FNO5/c7-5(6(11)12)8-3(9)1-13-2-4(8)10/h5H,1-2H2,(H,11,12)
InChIKeyMHLHWMLIHSEXCA-UHFFFAOYSA-N
MW191.11 g/mol
LogP-1.25
Rot. Bonds2

About 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid

2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid (PubChem CID 81297898) has the molecular formula C6H6FNO5 and a molecular weight of 191.11 g/mol. Its IUPAC name is 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid
PubChem CID81297898
Molecular FormulaC6H6FNO5
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)N1C(=O)COCC1=O
InChIInChI=1S/C6H6FNO5/c7-5(6(11)12)8-3(9)1-13-2-4(8)10/h5H,1-2H2,(H,11,12)
InChIKeyMHLHWMLIHSEXCA-UHFFFAOYSA-N
XLogP-1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Morpholin-4-yl)(oxo)acetic acid
CID 15401443
2-(3-Oxomorpholin-4-yl)acetic acid
CID 50990566
4-Methyl-morpholine-2,3-dione
CID 11137188
N-methyl-2,5-morpholinedione
CID 20463711
3-Fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
CID 139567736
4-(2-Hydroxyethyl)morpholine-2,3-dione
CID 458488
2-Fluoro-2-(3-oxomorpholin-4-yl)acetic acid
CID 81297923
Ethyl 2-fluoro-2-(3-oxomorpholin-4-yl)acetate
CID 81297924
Ethyl 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetate
CID 81298009
2-[4-[2-(2,2,2-Trifluoroethoxy)acetyl]piperazin-1-yl]acetic acid
CID 103205836
Methyl 2-morpholin-4-yl-2-oxoacetate
CID 11008404
4-(1-Hydroxyethyl)morpholine-2,3-dione
CID 22917926

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid (CID 81297898) is 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid is O=C(O)C(F)N1C(=O)COCC1=O.
What is the InChIKey of 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid?
The InChIKey is MHLHWMLIHSEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO5/c7-5(6(11)12)8-3(9)1-13-2-4(8)10/h5H,1-2H2,(H,11,12).
What are the key properties of 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid?
2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid has a molecular weight of 191.11 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxomorpholin-4-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).