methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate

C20H19F2NO2 — CID 58641266

IUPACmethyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate
SMILESCOC(=O)CCN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C20H19F2NO2/c1-25-20(24)9-10-23-13-15(17-12-16(21)7-8-18(17)22)11-19(23)14-5-3-2-4-6-14/h2-8,11-12,19H,9-10,13H2,1H3/t19-/m0/s1
InChIKeyLUDOJRXWKLOODT-IBGZPJMESA-N
MW343.37 g/mol
LogP3.97
Rot. Bonds5

About methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate

methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate (PubChem CID 58641266) has the molecular formula C20H19F2NO2 and a molecular weight of 343.37 g/mol. Its IUPAC name is methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate
PubChem CID58641266
Molecular FormulaC20H19F2NO2
Molecular Weight343.37 g/mol
Exact Mass343.14
IUPAC Namemethyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate
SMILESCOC(=O)CCN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C20H19F2NO2/c1-25-20(24)9-10-23-13-15(17-12-16(21)7-8-18(17)22)11-19(23)14-5-3-2-4-6-14/h2-8,11-12,19H,9-10,13H2,1H3/t19-/m0/s1
InChIKeyLUDOJRXWKLOODT-IBGZPJMESA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate (CID 58641266) is methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate is COC(=O)CCN1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate?
The InChIKey is LUDOJRXWKLOODT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19F2NO2/c1-25-20(24)9-10-23-13-15(17-12-16(21)7-8-18(17)22)11-19(23)14-5-3-2-4-6-14/h2-8,11-12,19H,9-10,13H2,1H3/t19-/m0/s1.
What are the key properties of methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate?
methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate has a molecular weight of 343.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propanoate is sourced from PubChem (CID 58641266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).