3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate

C11H12FNO3 — CID 139567732

IUPAC3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(CC=C)C(=O)C(=O)OCC#CF
InChIInChI=1S/C11H12FNO3/c1-3-7-13(8-4-2)10(14)11(15)16-9-5-6-12/h3-4H,1-2,7-9H2
InChIKeyLIWPOKKWFLYIPN-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.66
Rot. Bonds5

About 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate

3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567732) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567732
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(CC=C)C(=O)C(=O)OCC#CF
InChIInChI=1S/C11H12FNO3/c1-3-7-13(8-4-2)10(14)11(15)16-9-5-6-12/h3-4H,1-2,7-9H2
InChIKeyLIWPOKKWFLYIPN-UHFFFAOYSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[bis(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate (CID 139567732) is 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate is C=CCN(CC=C)C(=O)C(=O)OCC#CF.
What is the InChIKey of 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is LIWPOKKWFLYIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-3-7-13(8-4-2)10(14)11(15)16-9-5-6-12/h3-4H,1-2,7-9H2.
What are the key properties of 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate?
3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 225.22 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).