2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C11H17NO3 — CID 103980023

IUPAC2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC(O)CCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H17NO3/c1-7(13)5-6-12-10(14)8-3-2-4-9(8)11(12)15/h7-9,13H,2-6H2,1H3
InChIKeyIVWSGOCTKMFDDR-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.54
Rot. Bonds3

About 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103980023) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103980023
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC(O)CCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H17NO3/c1-7(13)5-6-12-10(14)8-3-2-4-9(8)11(12)15/h7-9,13H,2-6H2,1H3
InChIKeyIVWSGOCTKMFDDR-UHFFFAOYSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103980023) is 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC(O)CCN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is IVWSGOCTKMFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(13)5-6-12-10(14)8-3-2-4-9(8)11(12)15/h7-9,13H,2-6H2,1H3.
What are the key properties of 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103980023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).