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

C18H23N4O4+ — CID 6972136

IUPAC1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C18H22N4O4/c1-11(23)20-13-2-4-14(5-3-13)22-16(24)10-15(18(22)26)21-8-6-12(7-9-21)17(19)25/h2-5,12,15H,6-10H2,1H3,(H2,19,25)(H,20,23)/p+1/t15-/m0/s1
InChIKeyVIVBFACEYZXQKS-HNNXBMFYSA-O
MW359.41 g/mol
LogP-0.94
Rot. Bonds4

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

1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6972136) has the molecular formula C18H23N4O4+ and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6972136
Molecular FormulaC18H23N4O4+
Molecular Weight359.41 g/mol
Exact Mass359.17
IUPAC Name1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCC(=O)Nc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C18H22N4O4/c1-11(23)20-13-2-4-14(5-3-13)22-16(24)10-15(18(22)26)21-8-6-12(7-9-21)17(19)25/h2-5,12,15H,6-10H2,1H3,(H2,19,25)(H,20,23)/p+1/t15-/m0/s1
InChIKeyVIVBFACEYZXQKS-HNNXBMFYSA-O
XLogP-0.94
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
N-[4-[(3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 7216034
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 5065824
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-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
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-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6972136) is 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is CC(=O)Nc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)cc1.
What is the InChIKey of 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is VIVBFACEYZXQKS-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H22N4O4/c1-11(23)20-13-2-4-14(5-3-13)22-16(24)10-15(18(22)26)21-8-6-12(7-9-21)17(19)25/h2-5,12,15H,6-10H2,1H3,(H2,19,25)(H,20,23)/p+1/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 359.41 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6972136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).