2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid

C8H12FNO2 — CID 172623738

IUPAC2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CC(C)(F)C1)C(=O)O
InChIInChI=1S/C8H12FNO2/c1-6(7(11)12)3-10-4-8(2,9)5-10/h1,3-5H2,2H3,(H,11,12)
InChIKeyQEEFAHQXZHYLSS-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.67
Rot. Bonds3

About 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid

2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 172623738) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid
PubChem CID172623738
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CC(C)(F)C1)C(=O)O
InChIInChI=1S/C8H12FNO2/c1-6(7(11)12)3-10-4-8(2,9)5-10/h1,3-5H2,2H3,(H,11,12)
InChIKeyQEEFAHQXZHYLSS-UHFFFAOYSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.67
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 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid (CID 172623738) is 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid is C=C(CN1CC(C)(F)C1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is QEEFAHQXZHYLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-6(7(11)12)3-10-4-8(2,9)5-10/h1,3-5H2,2H3,(H,11,12).
What are the key properties of 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid?
2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 173.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-3-methylazetidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 172623738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).