2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H17N3O5 — CID 102890415

IUPAC2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C1CN(C(=O)N2CC3CCCC3C2C(=O)O)CC(=O)N1
InChIInChI=1S/C13H17N3O5/c17-9-5-15(6-10(18)14-9)13(21)16-4-7-2-1-3-8(7)11(16)12(19)20/h7-8,11H,1-6H2,(H,19,20)(H,14,17,18)
InChIKeyODIZSSIHKDKVCD-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.75
Rot. Bonds1

About 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890415) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890415
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C1CN(C(=O)N2CC3CCCC3C2C(=O)O)CC(=O)N1
InChIInChI=1S/C13H17N3O5/c17-9-5-15(6-10(18)14-9)13(21)16-4-7-2-1-3-8(7)11(16)12(19)20/h7-8,11H,1-6H2,(H,19,20)(H,14,17,18)
InChIKeyODIZSSIHKDKVCD-UHFFFAOYSA-N
XLogP-0.75
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890415) is 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C1CN(C(=O)N2CC3CCCC3C2C(=O)O)CC(=O)N1.
What is the InChIKey of 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ODIZSSIHKDKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-9-5-15(6-10(18)14-9)13(21)16-4-7-2-1-3-8(7)11(16)12(19)20/h7-8,11H,1-6H2,(H,19,20)(H,14,17,18).
What are the key properties of 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopiperazine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).