(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid

C8H12FNO3 — CID 155467744

IUPAC(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
SMILESCCCNC(=O)C/C(=C\F)C(=O)O
InChIInChI=1S/C8H12FNO3/c1-2-3-10-7(11)4-6(5-9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/b6-5+
InChIKeyCHYUDWQXTBEYJZ-AATRIKPKSA-N
MW189.19 g/mol
LogP0.84
Rot. Bonds5

About (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid

(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid (PubChem CID 155467744) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid.

Molecular Properties

Compound Name(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
PubChem CID155467744
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
SMILESCCCNC(=O)C/C(=C\F)C(=O)O
InChIInChI=1S/C8H12FNO3/c1-2-3-10-7(11)4-6(5-9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/b6-5+
InChIKeyCHYUDWQXTBEYJZ-AATRIKPKSA-N
XLogP0.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid?
The IUPAC name of (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid (CID 155467744) is (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid.
What is the SMILES notation for (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid?
The canonical SMILES for (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid is CCCNC(=O)C/C(=C\F)C(=O)O.
What is the InChIKey of (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid?
The InChIKey is CHYUDWQXTBEYJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-2-3-10-7(11)4-6(5-9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/b6-5+.
What are the key properties of (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid?
(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid has a molecular weight of 189.19 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid is sourced from PubChem (CID 155467744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).