ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride

C34H49ClF4N4O7 — CID 165070786

About ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride

ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride (PubChem CID 165070786) has the molecular formula C34H49ClF4N4O7 and a molecular weight of 737.23 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride
• PubChem CID: 165070786
• Molecular Formula: C34H49ClF4N4O7
• Molecular Weight: 737.23 g/mol
• Exact Mass: 736.32
• IUPAC Name: ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride
• SMILES: CCOC(=O)C(C(C)C)n1cc(CC=O)cc(F)c1=O.CCOC(=O)C(C(C)C)n1cc(CCN2CC(F)C2)cc(F)c1=O.Cl.FC1CNC1
• InChI: InChI=1S/C17H24F2N2O3.C14H18FNO4.C3H6FN.ClH/c1-4-24-17(23)15(11(2)3)21-8-12(7-14(19)16(21)22)5-6-20-9-13(18)10-20;1-4-20-14(19)12(9(2)3)16-8-10(5-6-17)7-11(15)13(16)18;4-3-1-5-2-3;/h7-8,11,13,15H,4-6,9-10H2,1-3H3;6-9,12H,4-5H2,1-3H3;3,5H,1-2H2;1H
• InChIKey: AJICHVAYCOTUCF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.23
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride?

The IUPAC name of ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride (CID 165070786) is ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride.

What is the SMILES notation for ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride?

The canonical SMILES for ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride is CCOC(=O)C(C(C)C)n1cc(CC=O)cc(F)c1=O.CCOC(=O)C(C(C)C)n1cc(CCN2CC(F)C2)cc(F)c1=O.Cl.FC1CNC1.

What is the InChIKey of ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride?

The InChIKey is AJICHVAYCOTUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3.C14H18FNO4.C3H6FN.ClH/c1-4-24-17(23)15(11(2)3)21-8-12(7-14(19)16(21)22)5-6-20-9-13(18)10-20;1-4-20-14(19)12(9(2)3)16-8-10(5-6-17)7-11(15)13(16)18;4-3-1-5-2-3;/h7-8,11,13,15H,4-6,9-10H2,1-3H3;6-9,12H,4-5H2,1-3H3;3,5H,1-2H2;1H.

What are the key properties of ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride?

ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride has a molecular weight of 737.23 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride is sourced from PubChem (CID 165070786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).