1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid

C12H17N3O5 — CID 66063186

IUPAC1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N2CC(=O)NC(=O)C2)C1
InChIInChI=1S/C12H17N3O5/c1-2-12(10(18)19)3-4-14(7-12)11(20)15-5-8(16)13-9(17)6-15/h2-7H2,1H3,(H,18,19)(H,13,16,17)
InChIKeyZYPBYSWMPGRUNK-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.75
Rot. Bonds2

About 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 66063186) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID66063186
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N2CC(=O)NC(=O)C2)C1
InChIInChI=1S/C12H17N3O5/c1-2-12(10(18)19)3-4-14(7-12)11(20)15-5-8(16)13-9(17)6-15/h2-7H2,1H3,(H,18,19)(H,13,16,17)
InChIKeyZYPBYSWMPGRUNK-UHFFFAOYSA-N
XLogP-0.75
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dioxopiperazine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 66061829
3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146066
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 63149236
3-ethyl-1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114411809
1-(3-oxopiperazine-1-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63126262
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
1-(2,4-dimethylpiperidine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147979
3-ethyl-1-(2-methylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63145950
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 103513279
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
3-ethyl-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63144398

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 66063186) is 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)N2CC(=O)NC(=O)C2)C1.
What is the InChIKey of 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is ZYPBYSWMPGRUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-12(10(18)19)3-4-14(7-12)11(20)15-5-8(16)13-9(17)6-15/h2-7H2,1H3,(H,18,19)(H,13,16,17).
What are the key properties of 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66063186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).