4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid

C19H17NO4 — CID 1250566

IUPAC4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
SMILESC[C@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H17NO4/c1-12(13-5-3-2-4-6-13)16-11-17(21)20(18(16)22)15-9-7-14(8-10-15)19(23)24/h2-10,12,16H,11H2,1H3,(H,23,24)/t12-,16-/m1/s1
InChIKeyZCCQODJOMKRZOE-MLGOLLRUSA-N
MW323.35 g/mol
LogP3.07
Rot. Bonds4

About 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid

4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 1250566) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
PubChem CID1250566
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
SMILESC[C@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H17NO4/c1-12(13-5-3-2-4-6-13)16-11-17(21)20(18(16)22)15-9-7-14(8-10-15)19(23)24/h2-10,12,16H,11H2,1H3,(H,23,24)/t12-,16-/m1/s1
InChIKeyZCCQODJOMKRZOE-MLGOLLRUSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798
(3S)-1-(4-fluorophenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 671190
1-(4-nitrophenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865818
(3R)-1-(4-ethoxyphenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 774582
1-(4-ethoxyphenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865903
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 970048
4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827252
(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7335607
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 71614351
4-[3-(N-ethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827253
(3R)-1-(5-methyl-1,2-oxazol-3-yl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1091344

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid (CID 1250566) is 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid is C[C@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is ZCCQODJOMKRZOE-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(13-5-3-2-4-6-13)16-11-17(21)20(18(16)22)15-9-7-14(8-10-15)19(23)24/h2-10,12,16H,11H2,1H3,(H,23,24)/t12-,16-/m1/s1.
What are the key properties of 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid?
4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 1250566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).