1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid

C14H14F2N2O4 — CID 50959049

IUPAC1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(CCN1CC(C(=O)O)CC1=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H14F2N2O4/c15-9-1-2-10(16)11(6-9)17-12(19)3-4-18-7-8(14(21)22)5-13(18)20/h1-2,6,8H,3-5,7H2,(H,17,19)(H,21,22)
InChIKeyZBVHRNMGBAVINA-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.23
Rot. Bonds5

About 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid

1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50959049) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50959049
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(CCN1CC(C(=O)O)CC1=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H14F2N2O4/c15-9-1-2-10(16)11(6-9)17-12(19)3-4-18-7-8(14(21)22)5-13(18)20/h1-2,6,8H,3-5,7H2,(H,17,19)(H,21,22)
InChIKeyZBVHRNMGBAVINA-UHFFFAOYSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluorophenyl)-3-hydroxypropanamide
CID 68503422
N-(2,5-difluorophenyl)-3-[(3R)-3-methoxypyrrolidin-1-yl]propanamide
CID 124752804
5-chloro-N-(2,5-difluorophenyl)pentanamide
CID 28971528
(3R)-N-(2-fluoro-5-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 93250933
(3S)-N-(5-fluoro-2-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 2604219
N-(2,5-difluorophenyl)-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propanamide
CID 91837190
3-(3-acetamidopiperidin-1-yl)-N-(2,5-difluorophenyl)propanamide
CID 91841794
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801
(3S)-1-benzyl-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2372506
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4857838
5-bromo-N-(2,5-difluorophenyl)pentanamide
CID 103601723

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50959049) is 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(CCN1CC(C(=O)O)CC1=O)Nc1cc(F)ccc1F.
What is the InChIKey of 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZBVHRNMGBAVINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c15-9-1-2-10(16)11(6-9)17-12(19)3-4-18-7-8(14(21)22)5-13(18)20/h1-2,6,8H,3-5,7H2,(H,17,19)(H,21,22).
What are the key properties of 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-difluoroanilino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).