2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C22H23FN2O4 — CID 119243142

IUPAC2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)C(=O)O)c1
InChIInChI=1S/C22H23FN2O4/c1-14-3-2-4-15(11-14)12-16(22(28)29)13-24-20(26)19-9-10-25(21(19)27)18-7-5-17(23)6-8-18/h2-8,11,16,19H,9-10,12-13H2,1H3,(H,24,26)(H,28,29)
InChIKeyYBKGWOXFTZVOKN-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.55
Rot. Bonds7

About 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243142) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243142
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)C(=O)O)c1
InChIInChI=1S/C22H23FN2O4/c1-14-3-2-4-15(11-14)12-16(22(28)29)13-24-20(26)19-9-10-25(21(19)27)18-7-5-17(23)6-8-18/h2-8,11,16,19H,9-10,12-13H2,1H3,(H,24,26)(H,28,29)
InChIKeyYBKGWOXFTZVOKN-UHFFFAOYSA-N
XLogP2.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.55
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

(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366393
1-(4-ethylphenyl)-N-[2-(3-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 50797683
1-(3-chloro-4-fluorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159426
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
(3R)-1-(4-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 95056114
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159234
(2S)-2-[(3-methylphenyl)methyl]-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
CID 124695903
2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
CID 119242843
(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 125154147
1-(4-fluorophenyl)-N-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42853639
4-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-phenylpentanoic acid
CID 120546604

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243142) is 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)C(=O)O)c1.
What is the InChIKey of 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is YBKGWOXFTZVOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14-3-2-4-15(11-14)12-16(22(28)29)13-24-20(26)19-9-10-25(21(19)27)18-7-5-17(23)6-8-18/h2-8,11,16,19H,9-10,12-13H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 398.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).