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

C12H17F2NO3 — CID 106172594

IUPAC2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(F)(F)CO)C(=O)C2C1
InChIInChI=1S/C12H17F2NO3/c1-2-7-3-8-9(4-7)11(18)15(10(8)17)5-12(13,14)6-16/h7-9,16H,2-6H2,1H3
InChIKeyZZCIJOLNYNNFCO-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.04
Rot. Bonds4

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

2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 106172594) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID106172594
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(F)(F)CO)C(=O)C2C1
InChIInChI=1S/C12H17F2NO3/c1-2-7-3-8-9(4-7)11(18)15(10(8)17)5-12(13,14)6-16/h7-9,16H,2-6H2,1H3
InChIKeyZZCIJOLNYNNFCO-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931624
5-ethyl-2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931625
2-(3,3-difluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 105649143
2-(3,3-difluoro-2-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 105649169
2-(2,2-difluoro-3-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106172560
2-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106172580
2-(3,3,3-trifluoro-2-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113594569
2-(3,3-difluoro-2-hydroxypropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114094025
(4R)-6-ethyl-2-methyl-4-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 145490078
2-(3-hydroxypropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979999
2-(3-hydroxybutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980023
2-(3-hydroxy-2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980024

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 106172594) is 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-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-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(CC(F)(F)CO)C(=O)C2C1.
What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is ZZCIJOLNYNNFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-2-7-3-8-9(4-7)11(18)15(10(8)17)5-12(13,14)6-16/h7-9,16H,2-6H2,1H3.
What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2,2-difluoro-3-hydroxypropyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 261.27 g/mol, XLogP of 1.04, 4 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-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 106172594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).