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

C11H15F2NO3 — CID 114094025

IUPAC2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(O)C(F)F)C(=O)C2C1
InChIInChI=1S/C11H15F2NO3/c1-5-2-6-7(3-5)11(17)14(10(6)16)4-8(15)9(12)13/h5-9,15H,2-4H2,1H3
InChIKeyXOABPUGOCOWNGM-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.64
Rot. Bonds3

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

2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114094025) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114094025
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(O)C(F)F)C(=O)C2C1
InChIInChI=1S/C11H15F2NO3/c1-5-2-6-7(3-5)11(17)14(10(6)16)4-8(15)9(12)13/h5-9,15H,2-4H2,1H3
InChIKeyXOABPUGOCOWNGM-UHFFFAOYSA-N
XLogP0.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.64
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-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114094025) is 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CC(O)C(F)F)C(=O)C2C1.
What is the InChIKey of 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is XOABPUGOCOWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-5-2-6-7(3-5)11(17)14(10(6)16)4-8(15)9(12)13/h5-9,15H,2-4H2,1H3.
What are the key properties of 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 247.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114094025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).