5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione

C13H14N2O3 — CID 804347

IUPAC5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C13H14N2O3/c14-8-3-4-10-11(6-8)13(17)15(12(10)16)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,14H2/t9-/m0/s1
InChIKeyTTYSIUHVAUMLIP-VIFPVBQESA-N
MW246.27 g/mol
LogP1.04
Rot. Bonds2

About 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione

5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 804347) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
PubChem CID804347
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C13H14N2O3/c14-8-3-4-10-11(6-8)13(17)15(12(10)16)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,14H2/t9-/m0/s1
InChIKeyTTYSIUHVAUMLIP-VIFPVBQESA-N
XLogP1.04
TPSA72.63 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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2924807
5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
2-(oxolan-2-ylmethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 20930756
20-[[(2S)-oxolan-2-yl]methyl]-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaene-19,21-dione
CID 1280562
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
5-amino-2-[(1-methylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 106019319
5-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 120852858
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (CID 804347) is 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O.
What is the InChIKey of 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is TTYSIUHVAUMLIP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-3-4-10-11(6-8)13(17)15(12(10)16)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,14H2/t9-/m0/s1.
What are the key properties of 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 246.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 804347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).