methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate

C8H11F2NO4 — CID 139323299

IUPACmethyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate
SMILESCOC(=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C8H11F2NO4/c1-14-7(13)8(9,10)6(12)11-2-4-15-5-3-11/h2-5H2,1H3
InChIKeyNRJPKRANDZTTLK-UHFFFAOYSA-N
MW223.17 g/mol
LogP-0.35
Rot. Bonds2

About methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate

methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate (PubChem CID 139323299) has the molecular formula C8H11F2NO4 and a molecular weight of 223.17 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate
PubChem CID139323299
Molecular FormulaC8H11F2NO4
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Namemethyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate
SMILESCOC(=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C8H11F2NO4/c1-14-7(13)8(9,10)6(12)11-2-4-15-5-3-11/h2-5H2,1H3
InChIKeyNRJPKRANDZTTLK-UHFFFAOYSA-N
XLogP-0.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 5-0.35
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate?
The IUPAC name of methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate (CID 139323299) is methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate?
The canonical SMILES for methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate is COC(=O)C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate?
The InChIKey is NRJPKRANDZTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO4/c1-14-7(13)8(9,10)6(12)11-2-4-15-5-3-11/h2-5H2,1H3.
What are the key properties of methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate?
methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate has a molecular weight of 223.17 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate is sourced from PubChem (CID 139323299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).