2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C24H26N2O4 — CID 43861089

IUPAC2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(N3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26N2O4/c27-22-16-21(24(30)26(22)20-8-6-18(7-9-20)15-23(28)29)25-12-10-19(11-13-25)14-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2,(H,28,29)
InChIKeyYYCYOUIDVAGPCI-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.90
Rot. Bonds6

About 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 43861089) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID43861089
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(N3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26N2O4/c27-22-16-21(24(30)26(22)20-8-6-18(7-9-20)15-23(28)29)25-12-10-19(11-13-25)14-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2,(H,28,29)
InChIKeyYYCYOUIDVAGPCI-UHFFFAOYSA-N
XLogP2.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 2851208
2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861092
(3R)-3-(4-benzylpiperidin-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372056
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171447
(3S)-3-(4-benzylpiperidin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 1356764
1-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 163326031
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
3-(4-benzylpiperidin-1-yl)-1-(2,2-diphenylethyl)pyrrolidine-2,5-dione
CID 4228098
1-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 795385
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920
methyl 1-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 8001406
(3S)-1-(4-fluorophenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358155

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 43861089) is 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)CC(N3CCC(Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is YYCYOUIDVAGPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22-16-21(24(30)26(22)20-8-6-18(7-9-20)15-23(28)29)25-12-10-19(11-13-25)14-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2,(H,28,29).
What are the key properties of 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 43861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).