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

C11H15F2NO3 — CID 106172580

IUPAC2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(F)(F)CO)C(=O)C2C1
InChIInChI=1S/C11H15F2NO3/c1-6-2-7-8(3-6)10(17)14(9(7)16)4-11(12,13)5-15/h6-8,15H,2-5H2,1H3
InChIKeyMKSZLNBGLCPPAG-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.65
Rot. Bonds3

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

2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 106172580) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID106172580
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CC(F)(F)CO)C(=O)C2C1
InChIInChI=1S/C11H15F2NO3/c1-6-2-7-8(3-6)10(17)14(9(7)16)4-11(12,13)5-15/h6-8,15H,2-5H2,1H3
InChIKeyMKSZLNBGLCPPAG-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
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-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 106172580) is 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CC(F)(F)CO)C(=O)C2C1.
What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is MKSZLNBGLCPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-6-2-7-8(3-6)10(17)14(9(7)16)4-11(12,13)5-15/h6-8,15H,2-5H2,1H3.
What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2,2-difluoro-3-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 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 106172580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).