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

C12H20N3O3+ — CID 6945864

IUPAC1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C12H19N3O3/c1-2-15-10(16)7-9(12(15)18)14-5-3-8(4-6-14)11(13)17/h8-9H,2-7H2,1H3,(H2,13,17)/p+1/t9-/m1/s1
InChIKeyWJQSOAVUYCKQHE-SECBINFHSA-O
MW254.31 g/mol
LogP-2.09
Rot. Bonds3

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

1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 6945864) has the molecular formula C12H20N3O3+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID6945864
Molecular FormulaC12H20N3O3+
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C12H19N3O3/c1-2-15-10(16)7-9(12(15)18)14-5-3-8(4-6-14)11(13)17/h8-9H,2-7H2,1H3,(H2,13,17)/p+1/t9-/m1/s1
InChIKeyWJQSOAVUYCKQHE-SECBINFHSA-O
XLogP-2.09
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326041
(3R)-1-ethyl-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358163
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7357558
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327263
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978418
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 6945864) is 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is CCN1C(=O)C[C@@H]([NH+]2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is WJQSOAVUYCKQHE-SECBINFHSA-O. The full InChI is InChI=1S/C12H19N3O3/c1-2-15-10(16)7-9(12(15)18)14-5-3-8(4-6-14)11(13)17/h8-9H,2-7H2,1H3,(H2,13,17)/p+1/t9-/m1/s1.
What are the key properties of 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 254.31 g/mol, XLogP of -2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6945864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).