dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C21H23NO5 — CID 3483838

About dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 3483838) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• PubChem CID: 3483838
• Molecular Formula: C21H23NO5
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.16
• IUPAC Name: dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• SMILES: C=CCC(NCc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
• InChI: InChI=1S/C21H23NO5/c1-4-8-16(22-13-14-9-6-5-7-10-14)21-12-11-15(27-21)17(19(23)25-2)18(21)20(24)26-3/h4-7,9-12,15-16,22H,1,8,13H2,2-3H3
• InChIKey: NNLFWGOMDHRMET-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 3483838) is dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is C=CCC(NCc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.

What is the InChIKey of dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The InChIKey is NNLFWGOMDHRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-8-16(22-13-14-9-6-5-7-10-14)21-12-11-15(27-21)17(19(23)25-2)18(21)20(24)26-3/h4-7,9-12,15-16,22H,1,8,13H2,2-3H3.

What are the key properties of dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[1-(benzylamino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 3483838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).