methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate

C20H23F2NO4 — CID 66894199

About methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate

methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate (PubChem CID 66894199) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
• PubChem CID: 66894199
• Molecular Formula: C20H23F2NO4
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.16
• IUPAC Name: methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
• SMILES: COC(=O)[C@H](CC1CCCCC1)N1CC(Oc2c(F)cccc2F)=CC1=O
• InChI: InChI=1S/C20H23F2NO4/c1-26-20(25)17(10-13-6-3-2-4-7-13)23-12-14(11-18(23)24)27-19-15(21)8-5-9-16(19)22/h5,8-9,11,13,17H,2-4,6-7,10,12H2,1H3/t17-/m0/s1
• InChIKey: QJJFNCHIOAQZKX-KRWDZBQOSA-N
• XLogP: 3.58
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.40
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?

The IUPAC name of methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate (CID 66894199) is methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?

The canonical SMILES for methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate is COC(=O)[C@H](CC1CCCCC1)N1CC(Oc2c(F)cccc2F)=CC1=O.

What is the InChIKey of methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?

The InChIKey is QJJFNCHIOAQZKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F2NO4/c1-26-20(25)17(10-13-6-3-2-4-7-13)23-12-14(11-18(23)24)27-19-15(21)8-5-9-16(19)22/h5,8-9,11,13,17H,2-4,6-7,10,12H2,1H3/t17-/m0/s1.

What are the key properties of methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate?

methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate has a molecular weight of 379.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate is sourced from PubChem (CID 66894199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).