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

C7H11ClFNO2 — CID 146047965

IUPAC(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CN1CC(F)C1
InChIInChI=1S/C7H10FNO2.ClH/c8-6-4-9(5-6)3-1-2-7(10)11;/h1-2,6H,3-5H2,(H,10,11);1H/b2-1+;
InChIKeyVQCSDKDCFHXENX-TYYBGVCCSA-N
MW195.62 g/mol
LogP0.70
Rot. Bonds3

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

(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride (PubChem CID 146047965) has the molecular formula C7H11ClFNO2 and a molecular weight of 195.62 g/mol. Its IUPAC name is (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
PubChem CID146047965
Molecular FormulaC7H11ClFNO2
Molecular Weight195.62 g/mol
Exact Mass195.05
IUPAC Name(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CN1CC(F)C1
InChIInChI=1S/C7H10FNO2.ClH/c8-6-4-9(5-6)3-1-2-7(10)11;/h1-2,6H,3-5H2,(H,10,11);1H/b2-1+;
InChIKeyVQCSDKDCFHXENX-TYYBGVCCSA-N
XLogP0.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.62
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 130283749
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
CID 138617521
4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
CID 175740698
(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide
CID 166685789
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
CID 57011311
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
4-(3-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940723
4-(4-tert-butylpiperidin-1-yl)but-2-enoic acid
CID 76940590
4-(4-methoxypiperidin-1-yl)but-2-enoic acid
CID 76940476

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride (CID 146047965) is (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride?
The InChIKey is VQCSDKDCFHXENX-TYYBGVCCSA-N. The full InChI is InChI=1S/C7H10FNO2.ClH/c8-6-4-9(5-6)3-1-2-7(10)11;/h1-2,6H,3-5H2,(H,10,11);1H/b2-1+;.
What are the key properties of (E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride?
(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride has a molecular weight of 195.62 g/mol, XLogP of 0.70, 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;hydrochloride is sourced from PubChem (CID 146047965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).