(2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate

C13H14FNO3 — CID 17421726

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c14-11-5-3-4-10(8-11)13(17)18-9-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2
InChIKeyJOGOEGPTOMYYFC-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.60
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate (PubChem CID 17421726) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate
PubChem CID17421726
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c14-11-5-3-4-10(8-11)13(17)18-9-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2
InChIKeyJOGOEGPTOMYYFC-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate (CID 17421726) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate is O=C(OCC(=O)N1CCCC1)c1cccc(F)c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate?
The InChIKey is JOGOEGPTOMYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-11-5-3-4-10(8-11)13(17)18-9-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate has a molecular weight of 251.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate is sourced from PubChem (CID 17421726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).