(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

C20H19FN2O4 — CID 119366393

IUPAC(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19FN2O4/c21-14-6-8-15(9-7-14)23-11-10-16(19(23)25)18(24)22-17(20(26)27)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,22,24)(H,26,27)/t16?,17-/m0/s1
InChIKeyOXPOAYLDYMDLOM-DJNXLDHESA-N
MW370.38 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119366393) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119366393
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19FN2O4/c21-14-6-8-15(9-7-14)23-11-10-16(19(23)25)18(24)22-17(20(26)27)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,22,24)(H,26,27)/t16?,17-/m0/s1
InChIKeyOXPOAYLDYMDLOM-DJNXLDHESA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.99
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

4-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-phenylpentanoic acid
CID 120546604
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363163
2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243142
(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
CID 119367437
2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187687
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 108803627
1-(4-fluorophenyl)-N-[2-(2-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 50797771
(2R)-2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 97271919
N-(4-fluorophenyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46048508
2-[[2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 4911015
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
1-(4-fluorophenyl)-2-oxo-N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 50797645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 119366393) is (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is OXPOAYLDYMDLOM-DJNXLDHESA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-14-6-8-15(9-7-14)23-11-10-16(19(23)25)18(24)22-17(20(26)27)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,22,24)(H,26,27)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 370.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).