1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide

C17H22N3O4+ — CID 6920858

IUPAC1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-24-13-4-2-12(3-5-13)20-15(21)10-14(17(20)23)19-8-6-11(7-9-19)16(18)22/h2-5,11,14H,6-10H2,1H3,(H2,18,22)/p+1/t14-/m0/s1
InChIKeyIRFIEDFDGHQUJP-AWEZNQCLSA-O
MW332.38 g/mol
LogP-0.89
Rot. Bonds4

About 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide

1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6920858) has the molecular formula C17H22N3O4+ and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6920858
Molecular FormulaC17H22N3O4+
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-24-13-4-2-12(3-5-13)20-15(21)10-14(17(20)23)19-8-6-11(7-9-19)16(18)22/h2-5,11,14H,6-10H2,1H3,(H2,18,22)/p+1/t14-/m0/s1
InChIKeyIRFIEDFDGHQUJP-AWEZNQCLSA-O
XLogP-0.89
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7323394

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6920858) is 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)cc1.
What is the InChIKey of 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is IRFIEDFDGHQUJP-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H21N3O4/c1-24-13-4-2-12(3-5-13)20-15(21)10-14(17(20)23)19-8-6-11(7-9-19)16(18)22/h2-5,11,14H,6-10H2,1H3,(H2,18,22)/p+1/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 332.38 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6920858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).