[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

C15H16FNO4 — CID 118733533

IUPAC[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)C/C(=C/F)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C13H14FN.C2H2O4/c1-3-9-15(2)11-13(10-14)12-7-5-4-6-8-12;3-1(4)2(5)6/h1,4-8,10H,9,11H2,2H3;(H,3,4)(H,5,6)/b13-10-;
InChIKeyREALMJJWDUJAEL-ALUHPYBCSA-N
MW293.29 g/mol
LogP-1.03
Rot. Bonds4

About [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733533) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733533
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)C/C(=C/F)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C13H14FN.C2H2O4/c1-3-9-15(2)11-13(10-14)12-7-5-4-6-8-12;3-1(4)2(5)6/h1,4-8,10H,9,11H2,2H3;(H,3,4)(H,5,6)/b13-10-;
InChIKeyREALMJJWDUJAEL-ALUHPYBCSA-N
XLogP-1.03
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733533) is [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](C)C/C(=C/F)c1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is REALMJJWDUJAEL-ALUHPYBCSA-N. The full InChI is InChI=1S/C13H14FN.C2H2O4/c1-3-9-15(2)11-13(10-14)12-7-5-4-6-8-12;3-1(4)2(5)6/h1,4-8,10H,9,11H2,2H3;(H,3,4)(H,5,6)/b13-10-;.
What are the key properties of [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 293.29 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).