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

C18H24N3O3+ — CID 6953255

IUPAC1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(C)c(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1
InChIInChI=1S/C18H23N3O3/c1-11-3-4-12(2)14(9-11)21-16(22)10-15(18(21)24)20-7-5-13(6-8-20)17(19)23/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,19,23)/p+1/t15-/m0/s1
InChIKeySHHZFASOQAOIGM-HNNXBMFYSA-O
MW330.41 g/mol
LogP-0.28
Rot. Bonds3

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

1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6953255) has the molecular formula C18H24N3O3+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6953255
Molecular FormulaC18H24N3O3+
Molecular Weight330.41 g/mol
Exact Mass330.18
IUPAC Name1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(C)c(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1
InChIInChI=1S/C18H23N3O3/c1-11-3-4-12(2)14(9-11)21-16(22)10-15(18(21)24)20-7-5-13(6-8-20)17(19)23/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,19,23)/p+1/t15-/m0/s1
InChIKeySHHZFASOQAOIGM-HNNXBMFYSA-O
XLogP-0.28
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499051
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
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
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-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27805299
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 3323019
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 4068506

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6953255) is 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is Cc1ccc(C)c(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1.
What is the InChIKey of 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is SHHZFASOQAOIGM-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H23N3O3/c1-11-3-4-12(2)14(9-11)21-16(22)10-15(18(21)24)20-7-5-13(6-8-20)17(19)23/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,19,23)/p+1/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 330.41 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6953255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).