ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate

C21H29N2O4+ — CID 7236642

IUPACethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C21H28N2O4/c1-4-27-21(26)16-6-5-11-22(13-16)18-12-19(24)23(20(18)25)17-9-7-15(8-10-17)14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3/p+1/t16-,18-/m1/s1
InChIKeyWJULDALUBFMPGG-SJLPKXTDSA-O
MW373.47 g/mol
LogP1.30
Rot. Bonds5

About ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate (PubChem CID 7236642) has the molecular formula C21H29N2O4+ and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
PubChem CID7236642
Molecular FormulaC21H29N2O4+
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Nameethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C21H28N2O4/c1-4-27-21(26)16-6-5-11-22(13-16)18-12-19(24)23(20(18)25)17-9-7-15(8-10-17)14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3/p+1/t16-,18-/m1/s1
InChIKeyWJULDALUBFMPGG-SJLPKXTDSA-O
XLogP1.30
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidin-1-ium-3-carboxamide
CID 5043904
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7448616
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
(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 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 3323019
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate (CID 7236642) is ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1.
What is the InChIKey of ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is WJULDALUBFMPGG-SJLPKXTDSA-O. The full InChI is InChI=1S/C21H28N2O4/c1-4-27-21(26)16-6-5-11-22(13-16)18-12-19(24)23(20(18)25)17-9-7-15(8-10-17)14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3/p+1/t16-,18-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7236642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).