2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione

C13H14N2O3 — CID 79030827

IUPAC2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CC[C@H](O)C1
InChIInChI=1S/C13H14N2O3/c16-9-5-6-14(7-9)8-15-12(17)10-3-1-2-4-11(10)13(15)18/h1-4,9,16H,5-8H2/t9-/m0/s1
InChIKeyDGWCZMMTLXLWKV-VIFPVBQESA-N
MW246.27 g/mol
LogP0.31
Rot. Bonds2

About 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione

2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 79030827) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID79030827
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CC[C@H](O)C1
InChIInChI=1S/C13H14N2O3/c16-9-5-6-14(7-9)8-15-12(17)10-3-1-2-4-11(10)13(15)18/h1-4,9,16H,5-8H2/t9-/m0/s1
InChIKeyDGWCZMMTLXLWKV-VIFPVBQESA-N
XLogP0.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.31
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-(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
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 102959641
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79420634
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 55030663
2-[(3-aminopiperidin-1-yl)methyl]isoindole-1,3-dione
CID 55032217
1-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-3-carbaldehyde
CID 62655657
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
CID 104976649
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 9319960
2-[(4-phenylmethoxypiperidin-1-yl)methyl]isoindole-1,3-dione
CID 17416201
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione (CID 79030827) is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CN1CC[C@H](O)C1.
What is the InChIKey of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is DGWCZMMTLXLWKV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O3/c16-9-5-6-14(7-9)8-15-12(17)10-3-1-2-4-11(10)13(15)18/h1-4,9,16H,5-8H2/t9-/m0/s1.
What are the key properties of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione?
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 246.27 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 79030827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).