(2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate

C13H13F2NO3 — CID 17436298

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1c(F)cccc1F
InChIInChI=1S/C13H13F2NO3/c14-9-4-3-5-10(15)12(9)13(18)19-8-11(17)16-6-1-2-7-16/h3-5H,1-2,6-8H2
InChIKeyYGVYPXQELVWGMW-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.74
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate (PubChem CID 17436298) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate
PubChem CID17436298
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1c(F)cccc1F
InChIInChI=1S/C13H13F2NO3/c14-9-4-3-5-10(15)12(9)13(18)19-8-11(17)16-6-1-2-7-16/h3-5H,1-2,6-8H2
InChIKeyYGVYPXQELVWGMW-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.74
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) 2,6-difluorobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate (CID 17436298) is (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate is O=C(OCC(=O)N1CCCC1)c1c(F)cccc1F.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate?
The InChIKey is YGVYPXQELVWGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-9-4-3-5-10(15)12(9)13(18)19-8-11(17)16-6-1-2-7-16/h3-5H,1-2,6-8H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate has a molecular weight of 269.25 g/mol, XLogP of 1.74, 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) 2,6-difluorobenzoate is sourced from PubChem (CID 17436298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).