ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate

C18H23N2O5+ — CID 7323101

IUPACethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C[C@H]([NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O5/c1-2-25-17(22)11-13-3-5-14(6-4-13)20-16(21)12-15(18(20)23)19-7-9-24-10-8-19/h3-6,15H,2,7-12H2,1H3/p+1/t15-/m0/s1
InChIKeyQZKNOCNYLFSPJL-HNNXBMFYSA-O
MW347.39 g/mol
LogP-0.66
Rot. Bonds5

About ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 7323101) has the molecular formula C18H23N2O5+ and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID7323101
Molecular FormulaC18H23N2O5+
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nameethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C[C@H]([NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O5/c1-2-25-17(22)11-13-3-5-14(6-4-13)20-16(21)12-15(18(20)23)19-7-9-24-10-8-19/h3-6,15H,2,7-12H2,1H3/p+1/t15-/m0/s1
InChIKeyQZKNOCNYLFSPJL-HNNXBMFYSA-O
XLogP-0.66
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 4047802
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7335650
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 7323101) is ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C[C@H]([NH+]3CCOCC3)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is QZKNOCNYLFSPJL-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H22N2O5/c1-2-25-17(22)11-13-3-5-14(6-4-13)20-16(21)12-15(18(20)23)19-7-9-24-10-8-19/h3-6,15H,2,7-12H2,1H3/p+1/t15-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 347.39 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 7323101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).