(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate

C13H12ClF2NO3 — CID 2387444

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO3/c14-9-6-11(16)10(15)5-8(9)13(19)20-7-12(18)17-3-1-2-4-17/h5-6H,1-4,7H2
InChIKeyVKENLBWGTOQAIH-UHFFFAOYSA-N
MW303.69 g/mol
LogP2.40
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate (PubChem CID 2387444) has the molecular formula C13H12ClF2NO3 and a molecular weight of 303.69 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate
PubChem CID2387444
Molecular FormulaC13H12ClF2NO3
Molecular Weight303.69 g/mol
Exact Mass303.05
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO3/c14-9-6-11(16)10(15)5-8(9)13(19)20-7-12(18)17-3-1-2-4-17/h5-6H,1-4,7H2
InChIKeyVKENLBWGTOQAIH-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate (CID 2387444) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate is O=C(OCC(=O)N1CCCC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate?
The InChIKey is VKENLBWGTOQAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO3/c14-9-6-11(16)10(15)5-8(9)13(19)20-7-12(18)17-3-1-2-4-17/h5-6H,1-4,7H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate has a molecular weight of 303.69 g/mol, XLogP of 2.40, 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2387444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).