2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione

C16H17F3N2O3 — CID 95621723

IUPAC2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)13(22)12-6-3-7-20(12)8-9-21-14(23)10-4-1-2-5-11(10)15(21)24/h1-2,4-5,12-13,22H,3,6-9H2/t12-,13-/m0/s1
InChIKeyUQGPXLBUCWQDMT-STQMWFEESA-N
MW342.32 g/mol
LogP1.67
Rot. Bonds4

About 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 95621723) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID95621723
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)13(22)12-6-3-7-20(12)8-9-21-14(23)10-4-1-2-5-11(10)15(21)24/h1-2,4-5,12-13,22H,3,6-9H2/t12-,13-/m0/s1
InChIKeyUQGPXLBUCWQDMT-STQMWFEESA-N
XLogP1.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
2-[2-[(2R)-2-benzylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 95568169
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 119926222
methyl 2-[(2R)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-2-yl]acetate
CID 124613957
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 119926221
2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 47035108
(1R)-2,2,2-trifluoro-1-[(2R)-1-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]ethanol
CID 99848982
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 164916956
2,2,2-trifluoro-1-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]ethanol
CID 75370687
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 122135306

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione (CID 95621723) is 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCC[C@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is UQGPXLBUCWQDMT-STQMWFEESA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)13(22)12-6-3-7-20(12)8-9-21-14(23)10-4-1-2-5-11(10)15(21)24/h1-2,4-5,12-13,22H,3,6-9H2/t12-,13-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 342.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 95621723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).