2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione

C15H16F2N2O3 — CID 129358897

IUPAC2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCC(F)(F)C1
InChIInChI=1S/C15H16F2N2O3/c16-15(17)5-6-18(9-15)7-10(20)8-19-13(21)11-3-1-2-4-12(11)14(19)22/h1-4,10,20H,5-9H2/t10-/m0/s1
InChIKeyZQRDRBLBWSMZTJ-JTQLQIEISA-N
MW310.30 g/mol
LogP0.98
Rot. Bonds4

About 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione

2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 129358897) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID129358897
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCC(F)(F)C1
InChIInChI=1S/C15H16F2N2O3/c16-15(17)5-6-18(9-15)7-10(20)8-19-13(21)11-3-1-2-4-12(11)14(19)22/h1-4,10,20H,5-9H2/t10-/m0/s1
InChIKeyZQRDRBLBWSMZTJ-JTQLQIEISA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
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-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione (CID 129358897) is 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCC(F)(F)C1.
What is the InChIKey of 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is ZQRDRBLBWSMZTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F2N2O3/c16-15(17)5-6-18(9-15)7-10(20)8-19-13(21)11-3-1-2-4-12(11)14(19)22/h1-4,10,20H,5-9H2/t10-/m0/s1.
What are the key properties of 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione?
2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 310.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 129358897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).