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

C18H24N3O4+ — CID 6925117

IUPAC1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1
InChIInChI=1S/C18H23N3O4/c1-2-25-14-5-3-4-13(10-14)21-16(22)11-15(18(21)24)20-8-6-12(7-9-20)17(19)23/h3-5,10,12,15H,2,6-9,11H2,1H3,(H2,19,23)/p+1/t15-/m1/s1
InChIKeyMCDYCGQWZPQWPZ-OAHLLOKOSA-O
MW346.41 g/mol
LogP-0.50
Rot. Bonds5

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

1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6925117) has the molecular formula C18H24N3O4+ and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6925117
Molecular FormulaC18H24N3O4+
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1
InChIInChI=1S/C18H23N3O4/c1-2-25-14-5-3-4-13(10-14)21-16(22)11-15(18(21)24)20-8-6-12(7-9-20)17(19)23/h3-5,10,12,15H,2,6-9,11H2,1H3,(H2,19,23)/p+1/t15-/m1/s1
InChIKeyMCDYCGQWZPQWPZ-OAHLLOKOSA-O
XLogP-0.50
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 4068506
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6925117) is 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is CCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1.
What is the InChIKey of 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is MCDYCGQWZPQWPZ-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H23N3O4/c1-2-25-14-5-3-4-13(10-14)21-16(22)11-15(18(21)24)20-8-6-12(7-9-20)17(19)23/h3-5,10,12,15H,2,6-9,11H2,1H3,(H2,19,23)/p+1/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6925117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).