dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate

C29H33NO6 — CID 123769381

About dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate

dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate (PubChem CID 123769381) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
• PubChem CID: 123769381
• Molecular Formula: C29H33NO6
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.23
• IUPAC Name: dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)OCc2ccccc2)CC2(CC2)C2C(C(=O)OCc3ccccc3)C21
• InChI: InChI=1S/C29H33NO6/c1-27(2,3)36-26(33)30-29(25(32)35-17-20-12-8-5-9-13-20)18-28(14-15-28)22-21(23(22)29)24(31)34-16-19-10-6-4-7-11-19/h4-13,21-23H,14-18H2,1-3H3,(H,30,33)
• InChIKey: FGZJHPAOHUKJLC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

The IUPAC name of dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate (CID 123769381) is dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate.

What is the SMILES notation for dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

The canonical SMILES for dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate is CC(C)(C)OC(=O)NC1(C(=O)OCc2ccccc2)CC2(CC2)C2C(C(=O)OCc3ccccc3)C21.

What is the InChIKey of dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

The InChIKey is FGZJHPAOHUKJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-27(2,3)36-26(33)30-29(25(32)35-17-20-12-8-5-9-13-20)18-28(14-15-28)22-21(23(22)29)24(31)34-16-19-10-6-4-7-11-19/h4-13,21-23H,14-18H2,1-3H3,(H,30,33).

What are the key properties of dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate has a molecular weight of 491.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate is sourced from PubChem (CID 123769381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).