1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid

C13H18N2O5 — CID 62658566

IUPAC1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
SMILESCC1CC(=O)N(CC(=O)N2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C13H18N2O5/c1-8-6-10(16)15(12(8)18)7-11(17)14-4-2-9(3-5-14)13(19)20/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyITJGWKOQXSGFJE-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.30
Rot. Bonds3

About 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid

1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 62658566) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID62658566
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
SMILESCC1CC(=O)N(CC(=O)N2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C13H18N2O5/c1-8-6-10(16)15(12(8)18)7-11(17)14-4-2-9(3-5-14)13(19)20/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyITJGWKOQXSGFJE-UHFFFAOYSA-N
XLogP-0.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid (CID 62658566) is 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid is CC1CC(=O)N(CC(=O)N2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is ITJGWKOQXSGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8-6-10(16)15(12(8)18)7-11(17)14-4-2-9(3-5-14)13(19)20/h8-9H,2-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid?
1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 62658566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).