methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate

C21H24N4O4+2 — CID 6959901

IUPACmethyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-29-21(28)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-10-12-24(13-11-23)18-4-2-3-9-22-18/h2-9,17H,10-14H2,1H3/p+2/t17-/m0/s1
InChIKeyLHUGFLYZJMAGCP-KRWDZBQOSA-P
MW396.45 g/mol
LogP-0.68
Rot. Bonds4

About methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate

methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate (PubChem CID 6959901) has the molecular formula C21H24N4O4+2 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
PubChem CID6959901
Molecular FormulaC21H24N4O4+2
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-29-21(28)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-10-12-24(13-11-23)18-4-2-3-9-22-18/h2-9,17H,10-14H2,1H3/p+2/t17-/m0/s1
InChIKeyLHUGFLYZJMAGCP-KRWDZBQOSA-P
XLogP-0.68
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7481953
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6982368
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959795

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate (CID 6959901) is methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
The InChIKey is LHUGFLYZJMAGCP-KRWDZBQOSA-P. The full InChI is InChI=1S/C21H22N4O4/c1-29-21(28)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-10-12-24(13-11-23)18-4-2-3-9-22-18/h2-9,17H,10-14H2,1H3/p+2/t17-/m0/s1.
What are the key properties of methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate has a molecular weight of 396.45 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 6959901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).