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

C17H21FN3O4+ — CID 6923106

IUPAC1-[(3R)-1-(3-fluoro-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)cc1F
InChIInChI=1S/C17H20FN3O4/c1-25-14-3-2-11(8-12(14)18)21-15(22)9-13(17(21)24)20-6-4-10(5-7-20)16(19)23/h2-3,8,10,13H,4-7,9H2,1H3,(H2,19,23)/p+1/t13-/m1/s1
InChIKeyQBJRABMOPULTHF-CYBMUJFWSA-O
MW350.37 g/mol
LogP-0.75
Rot. Bonds4

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

1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6923106) has the molecular formula C17H21FN3O4+ and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6923106
Molecular FormulaC17H21FN3O4+
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name1-[(3R)-1-(3-fluoro-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)cc1F
InChIInChI=1S/C17H20FN3O4/c1-25-14-3-2-11(8-12(14)18)21-15(22)9-13(17(21)24)20-6-4-10(5-7-20)16(19)23/h2-3,8,10,13H,4-7,9H2,1H3,(H2,19,23)/p+1/t13-/m1/s1
InChIKeyQBJRABMOPULTHF-CYBMUJFWSA-O
XLogP-0.75
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 699072
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 5065824
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
1-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696566
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2117600
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6923106) is 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(3-fluoro-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)cc1F.
What is the InChIKey of 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is QBJRABMOPULTHF-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H20FN3O4/c1-25-14-3-2-11(8-12(14)18)21-15(22)9-13(17(21)24)20-6-4-10(5-7-20)16(19)23/h2-3,8,10,13H,4-7,9H2,1H3,(H2,19,23)/p+1/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 350.37 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6923106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).