ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

C20H27N2O5+ — CID 6967905

IUPACethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)CC1
InChIInChI=1S/C20H26N2O5/c1-3-26-16-7-5-15(6-8-16)22-18(23)13-17(19(22)24)21-11-9-14(10-12-21)20(25)27-4-2/h5-8,14,17H,3-4,9-13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyAYOKQMIIBYNDPC-QGZVFWFLSA-O
MW375.45 g/mol
LogP0.58
Rot. Bonds6

About ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (PubChem CID 6967905) has the molecular formula C20H27N2O5+ and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
PubChem CID6967905
Molecular FormulaC20H27N2O5+
Molecular Weight375.45 g/mol
Exact Mass375.19
IUPAC Nameethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)CC1
InChIInChI=1S/C20H26N2O5/c1-3-26-16-7-5-15(6-8-16)22-18(23)13-17(19(22)24)21-11-9-14(10-12-21)20(25)27-4-2/h5-8,14,17H,3-4,9-13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyAYOKQMIIBYNDPC-QGZVFWFLSA-O
XLogP0.58
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(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
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 3323019
(3R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7309131
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
ethyl (3R)-1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6550217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (CID 6967905) is ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)CC1.
What is the InChIKey of ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is AYOKQMIIBYNDPC-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H26N2O5/c1-3-26-16-7-5-15(6-8-16)22-18(23)13-17(19(22)24)21-11-9-14(10-12-21)20(25)27-4-2/h5-8,14,17H,3-4,9-13H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6967905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).