1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate

C36H42N2O12 — CID 77449072

About 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 77449072) has the molecular formula C36H42N2O12 and a molecular weight of 694.73 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
• PubChem CID: 77449072
• Molecular Formula: C36H42N2O12
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.27
• IUPAC Name: 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc2c(c1)Oc1ccc(C(=O)COC(=O)C3CCCN3C(=O)OC(C)(C)C)cc1O2
• InChI: InChI=1S/C36H42N2O12/c1-35(2,3)49-33(43)37-15-7-9-23(37)31(41)45-19-25(39)21-11-13-27-29(17-21)47-28-14-12-22(18-30(28)48-27)26(40)20-46-32(42)24-10-8-16-38(24)34(44)50-36(4,5)6/h11-14,17-18,23-24H,7-10,15-16,19-20H2,1-6H3
• InChIKey: FJECCFJDRAIDRK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 164.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate (CID 77449072) is 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc2c(c1)Oc1ccc(C(=O)COC(=O)C3CCCN3C(=O)OC(C)(C)C)cc1O2.

What is the InChIKey of 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate?

The InChIKey is FJECCFJDRAIDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O12/c1-35(2,3)49-33(43)37-15-7-9-23(37)31(41)45-19-25(39)21-11-13-27-29(17-21)47-28-14-12-22(18-30(28)48-27)26(40)20-46-32(42)24-10-8-16-38(24)34(44)50-36(4,5)6/h11-14,17-18,23-24H,7-10,15-16,19-20H2,1-6H3.

What are the key properties of 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 694.73 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 77449072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).