3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate

C9H10FNO4 — CID 139567736

IUPAC3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
SMILESO=C(OCC#CF)C(=O)N1CCOCC1
InChIInChI=1S/C9H10FNO4/c10-2-1-5-15-9(13)8(12)11-3-6-14-7-4-11/h3-7H2
InChIKeyBCEUZBMOLMZPHF-UHFFFAOYSA-N
MW215.18 g/mol
LogP-0.68
Rot. Bonds1

About 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate

3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate (PubChem CID 139567736) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate.

Molecular Properties

Compound Name3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
PubChem CID139567736
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate
SMILESO=C(OCC#CF)C(=O)N1CCOCC1
InChIInChI=1S/C9H10FNO4/c10-2-1-5-15-9(13)8(12)11-3-6-14-7-4-11/h3-7H2
InChIKeyBCEUZBMOLMZPHF-UHFFFAOYSA-N
XLogP-0.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The IUPAC name of 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate (CID 139567736) is 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate.
What is the SMILES notation for 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The canonical SMILES for 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate is O=C(OCC#CF)C(=O)N1CCOCC1.
What is the InChIKey of 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The InChIKey is BCEUZBMOLMZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c10-2-1-5-15-9(13)8(12)11-3-6-14-7-4-11/h3-7H2.
What are the key properties of 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate has a molecular weight of 215.18 g/mol, XLogP of -0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-ynyl 2-morpholin-4-yl-2-oxoacetate is sourced from PubChem (CID 139567736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).