4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide

C14H20N2O4 — CID 8835248

IUPAC4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCO
InChIInChI=1S/C14H20N2O4/c17-9-7-15-12(18)6-3-8-16-13(19)10-4-1-2-5-11(10)14(16)20/h1-2,10-11,17H,3-9H2,(H,15,18)/t10-,11-/m0/s1
InChIKeyZJSCPLINJZICLT-QWRGUYRKSA-N
MW280.32 g/mol
LogP-0.17
Rot. Bonds6

About 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide

4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide (PubChem CID 8835248) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound Name4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
PubChem CID8835248
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCO
InChIInChI=1S/C14H20N2O4/c17-9-7-15-12(18)6-3-8-16-13(19)10-4-1-2-5-11(10)14(16)20/h1-2,10-11,17H,3-9H2,(H,15,18)/t10-,11-/m0/s1
InChIKeyZJSCPLINJZICLT-QWRGUYRKSA-N
XLogP-0.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide 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

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide
CID 8817595
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
CID 8835222
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-enylbutanamide
CID 8817663
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide
CID 6462146
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835256
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835252
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
CID 8835283
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantyl)butanamide
CID 8835238
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide?
The IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide (CID 8835248) is 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide is O=C(CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCO.
What is the InChIKey of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide?
The InChIKey is ZJSCPLINJZICLT-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-9-7-15-12(18)6-3-8-16-13(19)10-4-1-2-5-11(10)14(16)20/h1-2,10-11,17H,3-9H2,(H,15,18)/t10-,11-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide?
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide has a molecular weight of 280.32 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 8835248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).