methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C18H17F2NO4 — CID 162519206

About methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 162519206) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 162519206
• Molecular Formula: C18H17F2NO4
• Molecular Weight: 349.33 g/mol
• Exact Mass: 349.11
• IUPAC Name: methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1CCF
• InChI: InChI=1S/C18H17F2NO4/c1-9-14(17(22)24-2)15(16-13(21-9)8-25-18(16)23)11-4-3-5-12(20)10(11)6-7-19/h3-5,15,21H,6-8H2,1-2H3/t15-/m0/s1
• InChIKey: YCWMQPGLBLOBTK-HNNXBMFYSA-N
• XLogP: 2.28
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.33
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 162519206) is methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1CCF.

What is the InChIKey of methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The InChIKey is YCWMQPGLBLOBTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-9-14(17(22)24-2)15(16-13(21-9)8-25-18(16)23)11-4-3-5-12(20)10(11)6-7-19/h3-5,15,21H,6-8H2,1-2H3/t15-/m0/s1.

What are the key properties of methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 349.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 162519206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).