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

C20H23F2NO4 — CID 66894199

IUPACmethyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)N1CC(Oc2c(F)cccc2F)=CC1=O
InChIInChI=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
InChIKeyQJJFNCHIOAQZKX-KRWDZBQOSA-N
MW379.40 g/mol
LogP3.58
Rot. Bonds6

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 Namemethyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
PubChem CID66894199
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Namemethyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)N1CC(Oc2c(F)cccc2F)=CC1=O
InChIInChI=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
InChIKeyQJJFNCHIOAQZKX-KRWDZBQOSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).