2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione

C13H14N2O4 — CID 79420634

IUPAC2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H14N2O4/c16-10-5-14(6-11(10)17)7-15-12(18)8-3-1-2-4-9(8)13(15)19/h1-4,10-11,16-17H,5-7H2/t10-,11+
InChIKeyNUBYMSKYCOAHRV-PHIMTYICSA-N
MW262.26 g/mol
LogP-0.72
Rot. Bonds2

About 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione

2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 79420634) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID79420634
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H14N2O4/c16-10-5-14(6-11(10)17)7-15-12(18)8-3-1-2-4-9(8)13(15)19/h1-4,10-11,16-17H,5-7H2/t10-,11+
InChIKeyNUBYMSKYCOAHRV-PHIMTYICSA-N
XLogP-0.72
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79030827
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 102959641
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 131197879
2-[(3-amino-5-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 79994387
2-[(3-aminopiperidin-1-yl)methyl]isoindole-1,3-dione
CID 55032217
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 55030663
2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
CID 104976649
2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 62918343
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 78963607
1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde
CID 62655657
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 9319960

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione (CID 79420634) is 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is NUBYMSKYCOAHRV-PHIMTYICSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-10-5-14(6-11(10)17)7-15-12(18)8-3-1-2-4-9(8)13(15)19/h1-4,10-11,16-17H,5-7H2/t10-,11+.
What are the key properties of 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 262.26 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 79420634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).