2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate

C13H13F2NO3 — CID 2374862

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate
SMILESC1CC(=O)N(C1)CCOC(=O)C2=C(C=C(C=C2)F)F
InChIInChI=1S/C13H13F2NO3/c14-9-3-4-10(11(15)8-9)13(18)19-7-6-16-5-1-2-12(16)17/h3-4,8H,1-2,5-7H2
InChIKeyBZALASCABFDZTG-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.50
Rot. Bonds5

About 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate

2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate (PubChem CID 2374862) has the molecular formula C13H13F2NO3 and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate
PubChem CID2374862
Molecular FormulaC13H13F2NO3
Molecular Weight269.24 g/mol
Exact Mass269.09
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate
SMILESC1CC(=O)N(C1)CCOC(=O)C2=C(C=C(C=C2)F)F
InChIInChI=1S/C13H13F2NO3/c14-9-3-4-10(11(15)8-9)13(18)19-7-6-16-5-1-2-12(16)17/h3-4,8H,1-2,5-7H2
InChIKeyBZALASCABFDZTG-UHFFFAOYSA-N
XLogP1.50
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity351

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2912528
4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
Benzoic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 197768
2-Dimethylaminoethyl benzoate
CID 75158
Benzoylcholine
CID 16632
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
3-Fluoro-benzoic acid 2-morpholin-4-yl-ethyl ester
CID 2908677
3-Fluoro-benzoic acid 2-piperidin-1-yl-ethyl ester
CID 24746825
3-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 23724357
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
CID 2355165

Frequently Asked Questions

What is the IUPAC name of 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate?
The IUPAC name of 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate (CID 2374862) is 2-(2-oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate.
What is the SMILES notation for 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate?
The canonical SMILES for 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate is C1CC(=O)N(C1)CCOC(=O)C2=C(C=C(C=C2)F)F.
What is the InChIKey of 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate?
The InChIKey is BZALASCABFDZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-9-3-4-10(11(15)8-9)13(18)19-7-6-16-5-1-2-12(16)17/h3-4,8H,1-2,5-7H2.
What are the key properties of 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate?
2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate has a molecular weight of 269.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate is sourced from PubChem (CID 2374862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).