(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C14H14F2N2O4 — CID 124693037

IUPAC(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1)C(=O)O
InChIInChI=1S/C14H14F2N2O4/c1-7(14(21)22)17-13(20)8-4-12(19)18(6-8)11-3-2-9(15)5-10(11)16/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,21,22)/t7-,8+/m0/s1
InChIKeyPDFCIRQNAQSECB-JGVFFNPUSA-N
MW312.27 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 124693037) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID124693037
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1)C(=O)O
InChIInChI=1S/C14H14F2N2O4/c1-7(14(21)22)17-13(20)8-4-12(19)18(6-8)11-3-2-9(15)5-10(11)16/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,21,22)/t7-,8+/m0/s1
InChIKeyPDFCIRQNAQSECB-JGVFFNPUSA-N
XLogP0.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 133269506
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
2-[[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119224981
1-(2,4-difluorophenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113190668
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55889958
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
1-(2,4-difluorophenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 46404177
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
N-(2-amino-1-cyclohexylethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119590398
(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 124693037) is (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is PDFCIRQNAQSECB-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c1-7(14(21)22)17-13(20)8-4-12(19)18(6-8)11-3-2-9(15)5-10(11)16/h2-3,5,7-8H,4,6H2,1H3,(H,17,20)(H,21,22)/t7-,8+/m0/s1.
What are the key properties of (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 312.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124693037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).