methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C24H27N2O4+ — CID 6982368

IUPACmethyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26N2O4/c1-30-24(29)19-7-9-20(10-8-19)26-22(27)16-21(23(26)28)25-13-11-18(12-14-25)15-17-5-3-2-4-6-17/h2-10,18,21H,11-16H2,1H3/p+1/t21-/m1/s1
InChIKeyPOQFTGFCSKRKML-OAQYLSRUSA-O
MW407.49 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 6982368) has the molecular formula C24H27N2O4+ and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID6982368
Molecular FormulaC24H27N2O4+
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Namemethyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26N2O4/c1-30-24(29)19-7-9-20(10-8-19)26-22(27)16-21(23(26)28)25-13-11-18(12-14-25)15-17-5-3-2-4-6-17/h2-10,18,21H,11-16H2,1H3/p+1/t21-/m1/s1
InChIKeyPOQFTGFCSKRKML-OAQYLSRUSA-O
XLogP1.64
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959901
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 7372057
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 6982368) is methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is POQFTGFCSKRKML-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H26N2O4/c1-30-24(29)19-7-9-20(10-8-19)26-22(27)16-21(23(26)28)25-13-11-18(12-14-25)15-17-5-3-2-4-6-17/h2-10,18,21H,11-16H2,1H3/p+1/t21-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 407.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 6982368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).