(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid

C7H10FNO2 — CID 86721854

IUPAC(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CC(F)C1
InChIInChI=1S/C7H10FNO2/c8-6-4-9(5-6)3-1-2-7(10)11/h1-2,6H,3-5H2,(H,10,11)/b2-1+
InChIKeyOBEDMKHWGNCGQN-OWOJBTEDSA-N
MW159.16 g/mol
LogP0.28
Rot. Bonds3

About (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid

(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid (PubChem CID 86721854) has the molecular formula C7H10FNO2 and a molecular weight of 159.16 g/mol. Its IUPAC name is (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid
PubChem CID86721854
Molecular FormulaC7H10FNO2
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CC(F)C1
InChIInChI=1S/C7H10FNO2/c8-6-4-9(5-6)3-1-2-7(10)11/h1-2,6H,3-5H2,(H,10,11)/b2-1+
InChIKeyOBEDMKHWGNCGQN-OWOJBTEDSA-N
XLogP0.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
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 (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid (CID 86721854) is (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid?
The InChIKey is OBEDMKHWGNCGQN-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10FNO2/c8-6-4-9(5-6)3-1-2-7(10)11/h1-2,6H,3-5H2,(H,10,11)/b2-1+.
What are the key properties of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid?
(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid has a molecular weight of 159.16 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 86721854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).