3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid

C15H17FN2O4 — CID 122066411

IUPAC3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H17FN2O4/c1-9(15(21)22)13(19)17-12-6-7-18(14(12)20)8-10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H,21,22)
InChIKeyLQWUOITWPXPQEP-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.76
Rot. Bonds5

About 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid

3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066411) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID122066411
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H17FN2O4/c1-9(15(21)22)13(19)17-12-6-7-18(14(12)20)8-10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H,21,22)
InChIKeyLQWUOITWPXPQEP-UHFFFAOYSA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(1-benzyl-2-oxopyrrolidin-3-yl)propanamide
CID 119308609
2-(3,4-difluorophenyl)-N-[(3R)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide
CID 124852787
(2R)-2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanamide
CID 119328850
(2R)-N-[(3R)-1-[(4-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-methylbutanamide
CID 99832469
N-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-naphthalen-2-ylacetamide
CID 119048382
N-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-naphthalen-2-ylacetamide
CID 124734504
2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid
CID 122066329
3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122065578
N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 90949116
(2S,3R)-N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69062332
N-[(3R)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methyl-1H-indole-2-carboxamide
CID 124841975
N-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 126778112

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid (CID 122066411) is 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NC1CCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is LQWUOITWPXPQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-9(15(21)22)13(19)17-12-6-7-18(14(12)20)8-10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 308.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).