(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid

C6H9FN2O2 — CID 170592627

IUPAC(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(\N)CF
InChIInChI=1S/C6H9FN2O2/c1-9-3-4(6(10)11)5(8)2-7/h3H,2,8H2,1H3,(H,10,11)/b5-4+,9-3+
InChIKeyKYLUHVVWJHDZBG-ISPHYHJQSA-N
MW160.15 g/mol
LogP-0.05
Rot. Bonds3

About (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid

(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid (PubChem CID 170592627) has the molecular formula C6H9FN2O2 and a molecular weight of 160.15 g/mol. Its IUPAC name is (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid
PubChem CID170592627
Molecular FormulaC6H9FN2O2
Molecular Weight160.15 g/mol
Exact Mass160.06
IUPAC Name(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(\N)CF
InChIInChI=1S/C6H9FN2O2/c1-9-3-4(6(10)11)5(8)2-7/h3H,2,8H2,1H3,(H,10,11)/b5-4+,9-3+
InChIKeyKYLUHVVWJHDZBG-ISPHYHJQSA-N
XLogP-0.05
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid?
The IUPAC name of (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid (CID 170592627) is (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid?
The canonical SMILES for (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid is C/N=C/C(C(=O)O)=C(\N)CF.
What is the InChIKey of (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid?
The InChIKey is KYLUHVVWJHDZBG-ISPHYHJQSA-N. The full InChI is InChI=1S/C6H9FN2O2/c1-9-3-4(6(10)11)5(8)2-7/h3H,2,8H2,1H3,(H,10,11)/b5-4+,9-3+.
What are the key properties of (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid?
(E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid has a molecular weight of 160.15 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-fluoro-2-(methyliminomethyl)but-2-enoic acid is sourced from PubChem (CID 170592627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).