2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C22H27N3O4 — CID 120745635

About 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 120745635) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 120745635
• Molecular Formula: C22H27N3O4
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.20
• IUPAC Name: 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: NC[C@@H]1CN(C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H27N3O4/c23-10-14-11-24(12-15(14)13-4-2-1-3-5-13)18(26)8-9-25-21(27)19-16-6-7-17(29-16)20(19)22(25)28/h1-5,14-17,19-20H,6-12,23H2/t14-,15+,16?,17?,19?,20?/m1/s1
• InChIKey: GVHJLRYXIDUUGY-GNXNRTNXSA-N
• XLogP: 0.74
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	0.74
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 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 120745635) is 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is NC[C@@H]1CN(C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)C[C@H]1c1ccccc1.

What is the InChIKey of 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is GVHJLRYXIDUUGY-GNXNRTNXSA-N. The full InChI is InChI=1S/C22H27N3O4/c23-10-14-11-24(12-15(14)13-4-2-1-3-5-13)18(26)8-9-25-21(27)19-16-6-7-17(29-16)20(19)22(25)28/h1-5,14-17,19-20H,6-12,23H2/t14-,15+,16?,17?,19?,20?/m1/s1.

What are the key properties of 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?

2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 120745635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).