[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate

C19H17F2NO2 — CID 134303724

IUPAC[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate
SMILESO=C(ON1CCC[C@@H]1/C=C/c1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C19H17F2NO2/c20-17-10-4-8-14(18(17)21)11-12-16-9-5-13-22(16)24-19(23)15-6-2-1-3-7-15/h1-4,6-8,10-12,16H,5,9,13H2/b12-11+/t16-/m1/s1
InChIKeyMJTUKRBLCGTPTB-LPQFERQCSA-N
MW329.35 g/mol
LogP4.21
Rot. Bonds4

About [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate

[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate (PubChem CID 134303724) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate
PubChem CID134303724
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate
SMILESO=C(ON1CCC[C@@H]1/C=C/c1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C19H17F2NO2/c20-17-10-4-8-14(18(17)21)11-12-16-9-5-13-22(16)24-19(23)15-6-2-1-3-7-15/h1-4,6-8,10-12,16H,5,9,13H2/b12-11+/t16-/m1/s1
InChIKeyMJTUKRBLCGTPTB-LPQFERQCSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate?
The IUPAC name of [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate (CID 134303724) is [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate?
The canonical SMILES for [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate is O=C(ON1CCC[C@@H]1/C=C/c1cccc(F)c1F)c1ccccc1.
What is the InChIKey of [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate?
The InChIKey is MJTUKRBLCGTPTB-LPQFERQCSA-N. The full InChI is InChI=1S/C19H17F2NO2/c20-17-10-4-8-14(18(17)21)11-12-16-9-5-13-22(16)24-19(23)15-6-2-1-3-7-15/h1-4,6-8,10-12,16H,5,9,13H2/b12-11+/t16-/m1/s1.
What are the key properties of [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate?
[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate has a molecular weight of 329.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 134303724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).