(2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide

C19H22N2O5 — CID 27519450

About (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide

(2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide (PubChem CID 27519450) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide
• PubChem CID: 27519450
• Molecular Formula: C19H22N2O5
• Molecular Weight: 358.39 g/mol
• Exact Mass: 358.15
• IUPAC Name: (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide
• SMILES: Cc1ccc(O[C@H](C)C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2CC[C@@H]3O2)cc1C
• InChI: InChI=1S/C19H22N2O5/c1-9-4-5-12(8-10(9)2)25-11(3)17(22)20-21-18(23)15-13-6-7-14(26-13)16(15)19(21)24/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,20,22)/t11-,13-,14+,15+,16+/m1/s1
• InChIKey: OYSONYPLTCCTHY-VMMWWAARSA-N
• XLogP: 1.26
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.39
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide?

The IUPAC name of (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide (CID 27519450) is (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide.

What is the SMILES notation for (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide?

The canonical SMILES for (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide is Cc1ccc(O[C@H](C)C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2CC[C@@H]3O2)cc1C.

What is the InChIKey of (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide?

The InChIKey is OYSONYPLTCCTHY-VMMWWAARSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-9-4-5-12(8-10(9)2)25-11(3)17(22)20-21-18(23)15-13-6-7-14(26-13)16(15)19(21)24/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,20,22)/t11-,13-,14+,15+,16+/m1/s1.

What are the key properties of (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide?

(2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide has a molecular weight of 358.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 27519450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).