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

C16H19IN3O3+ — CID 6960666

IUPAC1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C16H18IN3O3/c17-11-1-3-12(4-2-11)20-14(21)9-13(16(20)23)19-7-5-10(6-8-19)15(18)22/h1-4,10,13H,5-9H2,(H2,18,22)/p+1/t13-/m0/s1
InChIKeyRCARZGFGKPXDJZ-ZDUSSCGKSA-O
MW428.25 g/mol
LogP-0.30
Rot. Bonds3

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

1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6960666) has the molecular formula C16H19IN3O3+ and a molecular weight of 428.25 g/mol. Its IUPAC name is 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6960666
Molecular FormulaC16H19IN3O3+
Molecular Weight428.25 g/mol
Exact Mass428.05
IUPAC Name1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C16H18IN3O3/c17-11-1-3-12(4-2-11)20-14(21)9-13(16(20)23)19-7-5-10(6-8-19)15(18)22/h1-4,10,13H,5-9H2,(H2,18,22)/p+1/t13-/m0/s1
InChIKeyRCARZGFGKPXDJZ-ZDUSSCGKSA-O
XLogP-0.30
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7107917
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 5065824
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidin-1-ium-3-carboxamide
CID 5043904
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6960666) is 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1.
What is the InChIKey of 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is RCARZGFGKPXDJZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H18IN3O3/c17-11-1-3-12(4-2-11)20-14(21)9-13(16(20)23)19-7-5-10(6-8-19)15(18)22/h1-4,10,13H,5-9H2,(H2,18,22)/p+1/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 428.25 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6960666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).