ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate

C24H25N2O4+ — CID 6988090

IUPACethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H24N2O4/c1-2-30-24(29)19-8-10-20(11-9-19)26-22(27)16-21(23(26)28)25-14-12-18(13-15-25)17-6-4-3-5-7-17/h3-12,21H,2,13-16H2,1H3/p+1/t21-/m0/s1
InChIKeyUFBNNZSXPAWWBZ-NRFANRHFSA-O
MW405.47 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate (PubChem CID 6988090) has the molecular formula C24H25N2O4+ and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
PubChem CID6988090
Molecular FormulaC24H25N2O4+
Molecular Weight405.47 g/mol
Exact Mass405.18
IUPAC Nameethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H24N2O4/c1-2-30-24(29)19-8-10-20(11-9-19)26-22(27)16-21(23(26)28)25-14-12-18(13-15-25)17-6-4-3-5-7-17/h3-12,21H,2,13-16H2,1H3/p+1/t21-/m0/s1
InChIKeyUFBNNZSXPAWWBZ-NRFANRHFSA-O
XLogP1.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
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CID 6594699
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
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CID 2949949
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate (CID 6988090) is ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CC=C(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
The InChIKey is UFBNNZSXPAWWBZ-NRFANRHFSA-O. The full InChI is InChI=1S/C24H24N2O4/c1-2-30-24(29)19-8-10-20(11-9-19)26-22(27)16-21(23(26)28)25-14-12-18(13-15-25)17-6-4-3-5-7-17/h3-12,21H,2,13-16H2,1H3/p+1/t21-/m0/s1.
What are the key properties of ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate has a molecular weight of 405.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 6988090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).