ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate

C18H23N2O4+ — CID 4078175

IUPACethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC([NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)13-6-8-14(9-7-13)20-16(21)12-15(17(20)22)19-10-4-3-5-11-19/h6-9,15H,2-5,10-12H2,1H3/p+1
InChIKeyDCPZERZZYXZADV-UHFFFAOYSA-O
MW331.39 g/mol
LogP0.56
Rot. Bonds4

About ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate

ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate (PubChem CID 4078175) has the molecular formula C18H23N2O4+ and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
PubChem CID4078175
Molecular FormulaC18H23N2O4+
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nameethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC([NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)13-6-8-14(9-7-13)20-16(21)12-15(17(20)22)19-10-4-3-5-11-19/h6-9,15H,2-5,10-12H2,1H3/p+1
InChIKeyDCPZERZZYXZADV-UHFFFAOYSA-O
XLogP0.56
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.56
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-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6988090
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate (CID 4078175) is ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)CC([NH+]3CCCCC3)C2=O)cc1.
What is the InChIKey of ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate?
The InChIKey is DCPZERZZYXZADV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-18(23)13-6-8-14(9-7-13)20-16(21)12-15(17(20)22)19-10-4-3-5-11-19/h6-9,15H,2-5,10-12H2,1H3/p+1.
What are the key properties of ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate?
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate has a molecular weight of 331.39 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 4078175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).